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Sangivamycic acid; Nitrile

AlkaPlorer ID: AK312887

Synonym: 4-Amino-7-β-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Toyocamycin, Cyanotubercidin, Unamycin B, Vengicide, E 212, Antibiotic 1037, Antibiotic E 212, Anhygroscopin B, Naritheracin 

IUPAC Name: 4-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Structure

SMILES: N#CC1=CN(C2OC(CO)C(O)C2O)C2=C1C(N)=NC=N2

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InChI: InChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)

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InChIKey: XOKJUSAYZUAMGJ-UHFFFAOYSA-N

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Properties Information

Molecule Weight: 291.267

TPSA？: 150.44

MolLogP？: -1.5033200000000002

Number of H-Donors: 4

Number of H-Acceptors: 9

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acinetobacter baumannii Acinetobacter baumannii MIC 10000.0 nM 10.6019/CHEMBL4296183
Candida albicans Candida albicans MIC 312.5 nM 10.6019/CHEMBL4296183
Cryptococcus neoformans Cryptococcus neoformans MIC 10000.0 nM 10.6019/CHEMBL4296183
Escherichia coli Escherichia coli MIC 10000.0 nM 10.6019/CHEMBL4296183
Homo sapiens 786-0 GI50 24.1 nM None
Homo sapiens A498 GI50 57.41 nM None
Homo sapiens A498 GI50 114.29 nM None
Homo sapiens A549 GI50 10.0 nM None
Homo sapiens A549 GI50 51.52 nM None
Homo sapiens ACHN GI50 14.49 nM None
Homo sapiens Ataxin-2 Potency 223.9 nM None
Homo sapiens BT-549 GI50 57.68 nM None
Homo sapiens CAKI-1 GI50 16.9 nM None
Homo sapiens CAKI-1 GI50 44.98 nM None
Homo sapiens CCRF-CEM GI50 16.07 nM None
Homo sapiens CCRF-CEM GI50 18.03 nM None
Homo sapiens Chromobox protein homolog 1 Potency 89125.1 nM None
Homo sapiens COLO 205 GI50 14.62 nM None
Homo sapiens COLO 205 GI50 16.41 nM None
Homo sapiens Cyclin-dependent kinase 5/CDK5 activator 1 AC50 5585.0 nM None
Homo sapiens DLD-1 GI50 44.98 nM None
Homo sapiens DMS-114 GI50 25.76 nM None
Homo sapiens DMS-273 GI50 40.93 nM None
Homo sapiens DU-145 GI50 39.26 nM None
Homo sapiens EKVX GI50 60.26 nM None
Homo sapiens EKVX GI50 94.84 nM None
Homo sapiens Glucagon-like peptide 1 receptor Potency 28183.8 nM None
Homo sapiens HCC 2998 GI50 24.95 nM None
Homo sapiens HCC 2998 GI50 60.95 nM None
Homo sapiens HCT-116 GI50 12.59 nM None
Homo sapiens HCT-116 GI50 17.02 nM None
Homo sapiens HCT-15 GI50 11.72 nM None
Homo sapiens HCT-15 GI50 44.98 nM None
Homo sapiens HEK293 CC50 10000.0 nM 10.6019/CHEMBL4296183
Homo sapiens HEK293 Potency 631.0 nM None
Homo sapiens HepG2 Potency 707.9 nM None
Homo sapiens HL-60 GI50 10.0 nM None
Homo sapiens HL-60 GI50 13.77 nM None
Homo sapiens HOP-18 GI50 109.14 nM None
Homo sapiens HOP-62 GI50 23.07 nM None
Homo sapiens HOP-62 GI50 157.76 nM None
Homo sapiens HOP-92 GI50 46.24 nM None
Homo sapiens HOP-92 GI50 76.56 nM None
Homo sapiens Hs-578T GI50 30.2 nM None
Homo sapiens HT-29 GI50 10.0 nM None
Homo sapiens HT-29 GI50 20.28 nM None
Homo sapiens IGROV-1 GI50 23.77 nM None
Homo sapiens IGROV-1 GI50 47.1 nM None
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic Potency 145.8 nM None
Homo sapiens K562 GI50 13.24 nM None
Homo sapiens K562 GI50 44.98 nM None
Homo sapiens KM12 GI50 24.15 nM None
Homo sapiens KM12 GI50 44.36 nM None
Homo sapiens KM-20L2 GI50 47.64 nM None
Homo sapiens LOX IMVI GI50 14.66 nM None
Homo sapiens LOX IMVI GI50 24.95 nM None
Homo sapiens M14 GI50 13.61 nM None
Homo sapiens M19-MEL GI50 59.57 nM None
Homo sapiens Malme-3M GI50 39.9 nM None
Homo sapiens Malme-3M GI50 47.53 nM None
Homo sapiens MCF7 GI50 16.94 nM None
Homo sapiens MCF7 GI50 44.98 nM None
Homo sapiens MDA-MB-231 GI50 15.81 nM None
Homo sapiens MDA-MB-435 GI50 16.9 nM None
Homo sapiens MDA-N GI50 16.75 nM None
Homo sapiens MOLT-4 GI50 23.88 nM None
Homo sapiens MOLT-4 GI50 25.29 nM None
Homo sapiens Mothers against decapentaplegic homolog 3 Potency 25.9 nM None
Homo sapiens Mothers against decapentaplegic homolog 3 Potency 100.0 nM None
Homo sapiens Mothers against decapentaplegic homolog 3 Potency 103.2 nM None
Homo sapiens Mothers against decapentaplegic homolog 3 Potency 231.1 nM None
Homo sapiens NCI/ADR-RES GI50 15.1 nM None
Homo sapiens NCI/ADR-RES GI50 45.92 nM None
Homo sapiens NCI-H226 GI50 66.22 nM None
Homo sapiens NCI-H226 GI50 66.37 nM None
Homo sapiens NCI-H23 GI50 25.59 nM None
Homo sapiens NCI-H23 GI50 55.59 nM None
Homo sapiens NCI-H322M GI50 23.17 nM None
Homo sapiens NCI-H322M GI50 71.45 nM None
Homo sapiens NCI-H460 GI50 14.09 nM None
Homo sapiens NCI-H460 GI50 66.07 nM None
Homo sapiens NCI-H522 GI50 17.1 nM None
Homo sapiens NCI-H522 GI50 44.98 nM None
Homo sapiens OVCAR-3 GI50 25.41 nM None
Homo sapiens OVCAR-3 GI50 44.98 nM None
Homo sapiens OVCAR-4 GI50 10.81 nM None
Homo sapiens OVCAR-4 GI50 28.25 nM None
Homo sapiens OVCAR-5 GI50 81.66 nM None
Homo sapiens OVCAR-5 GI50 111.69 nM None
Homo sapiens OVCAR-8 GI50 14.42 nM None
Homo sapiens OVCAR-8 GI50 46.88 nM None
Homo sapiens PC-3 GI50 14.96 nM None
Homo sapiens Probable global transcription activator SNF2L2 EC50 91161.0 nM None
Homo sapiens RPMI-8226 GI50 10.0 nM None
Homo sapiens RPMI-8226 GI50 30.34 nM None
Homo sapiens RXF 393 GI50 21.73 nM None
Homo sapiens RXF 393 GI50 23.17 nM None
Homo sapiens SF-268 GI50 10.0 nM None
Homo sapiens SF-268 GI50 44.98 nM None
Homo sapiens SF-295 GI50 19.28 nM None
Homo sapiens SF-295 GI50 48.31 nM None
Homo sapiens SF-539 GI50 45.39 nM None
Homo sapiens SF-539 GI50 76.38 nM None
Homo sapiens SK-MEL-2 GI50 18.24 nM None
Homo sapiens SK-MEL-2 GI50 29.58 nM None
Homo sapiens SK-MEL-28 GI50 18.16 nM None
Homo sapiens SK-MEL-28 GI50 53.83 nM None
Homo sapiens SK-MEL-5 GI50 19.82 nM None
Homo sapiens SK-MEL-5 GI50 50.12 nM None
Homo sapiens SK-OV-3 GI50 26.0 nM None
Homo sapiens SK-OV-3 GI50 42.85 nM None
Homo sapiens SN12C GI50 11.91 nM None
Homo sapiens SN12C GI50 65.61 nM None
Homo sapiens SN12K1 GI50 42.46 nM None
Homo sapiens SNB-19 GI50 51.4 nM None
Homo sapiens SNB-19 GI50 142.23 nM None
Homo sapiens SNB-75 GI50 37.67 nM None
Homo sapiens SNB-75 GI50 232.27 nM None
Homo sapiens SNB-78 GI50 190.99 nM None
Homo sapiens SR GI50 10.0 nM None
Homo sapiens SW-620 GI50 14.45 nM None
Homo sapiens SW-620 GI50 44.98 nM None
Homo sapiens T47D GI50 19.91 nM None
Homo sapiens TK-10 GI50 14.0 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 14.6 nM None
Homo sapiens U-251 GI50 16.6 nM None
Homo sapiens U-251 GI50 109.14 nM None
Homo sapiens UACC-257 GI50 62.23 nM None
Homo sapiens UACC-257 GI50 81.85 nM None
Homo sapiens UACC-62 GI50 13.58 nM None
Homo sapiens UACC-62 GI50 32.73 nM None
Homo sapiens UO-31 GI50 27.04 nM None
Homo sapiens UO-31 GI50 65.77 nM None
Homo sapiens XF498 GI50 4.14 nM None
Klebsiella pneumoniae Klebsiella pneumoniae MIC 10000.0 nM 10.6019/CHEMBL4296183
Mus musculus P388 GI50 7.063 nM None
Mus musculus P388/ADR GI50 8.492 nM None
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 10000.0 nM 10.6019/CHEMBL4296183
Staphylococcus aureus Staphylococcus aureus MIC 10000.0 nM 10.6019/CHEMBL4296183
None NON-PROTEIN TARGET AC50 260.0 nM None
None No relevant target AC50 1390.0 nM None
None No relevant target EC50 91161.0 nM None
None Unchecked AC50 260.0 nM None
None Unchecked AC50 621.0 nM None
None Unchecked Potency 5.6 nM None
None Unchecked Potency 7.9 nM None
None Unchecked Potency 100.0 nM None
None Unchecked Potency 130.0 nM None
None Unchecked Potency 145.8 nM None
None Unchecked Potency 206.0 nM None
None Unchecked Potency 11220.2 nM None

Metabolism Information