Microspinosamide
AlkaPlorer ID: AK010528
Synonym: None
IUPAC Name: 2-[(3R,6S,9S,10R,13R,16S)-6-(3-amino-3-oxopropyl)-9-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[3-(4-bromophenyl)-2-[[(2R)-2-formamidopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfopropanoyl]amino]-7,10-dimethyl-2,5,8,12,15-pentaoxo-3-propan-2-yl-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-13-yl]acetic acid
Structure
SMILES: CCC(C)(C)[C@H](N=C(O)[C@H](N=C(O)[C@@H]1CCCN1C(=O)C(N=C(O)[C@@H](C)N=CO)C(O)C1=CC=C(Br)C=C1)C(C)(C)C)C(O)=N[C@H](CC1=CNC2=CC=CC=C12)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@H](CS(=O)(=O)O)C(O)=N[C@@H]1C(=O)N(C)[C@@H](CCC(=N)O)C(O)=N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(O)=N[C@H](CC(=O)O)C(=O)O[C@@H]1C
InChI: InChI=1S/C75H109BrN18O22S/c1-12-75(9,10)59(91-67(107)58(74(6,7)8)90-66(106)51-22-17-31-94(51)71(111)56(89-60(100)38(4)82-36-95)57(99)40-23-25-42(76)26-24-40)68(108)84-46(32-41-34-81-44-19-14-13-18-43(41)44)62(102)83-45(20-15-29-80-73(78)79)61(101)86-48(35-117(113,114)115)63(103)88-55-39(5)116-72(112)47(33-53(97)98)85-65(105)50-21-16-30-93(50)70(110)54(37(2)3)87-64(104)49(27-28-52(77)96)92(11)69(55)109/h13-14,18-19,23-26,34,36-39,45-51,54-59,81,99H,12,15-17,20-22,27-33,35H2,1-11H3,(H2,77,96)(H,82,95)(H,83,102)(H,84,108)(H,85,105)(H,86,101)(H,87,104)(H,88,103)(H,89,100)(H,90,106)(H,91,107)(H,97,98)(H4,78,79,80)(H,113,114,115)/t38-,39-,45+,46-,47-,48-,49+,50+,51+,54-,55+,56?,57?,58+,59-/m1/s1
InChIKey: GUGALNGMVNRENE-DPOFQXJLSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 1726.772
TPSA？: 646.8000000000003
MolLogP？: 6.941040000000015
Number of H-Donors: 19
Number of H-Acceptors: 21
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | CEM-SS | IC50 | 3.0 | ug.mL-1 | 10.1021/np0002379 |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | EC50 | 0.2 | ug.mL-1 | 10.1021/np0002379 |