None
AlkaPlorer ID: AK323503
Synonym: None
IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
Structure
SMILES: CC(C)C[C@H](N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](CC1=CC=CC=C1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N)CCCCN)C(=O)O
InChI: InChI=1S/C47H75N13O11/c1-28(2)24-33(46(70)71)56-42(66)36-17-10-21-58(36)44(68)34(27-61)57-40(64)32(25-29-12-4-3-5-13-29)54-38(62)26-53-41(65)35-16-9-22-59(35)45(69)37-18-11-23-60(37)43(67)31(15-8-20-52-47(50)51)55-39(63)30(49)14-6-7-19-48/h3-5,12-13,28,30-37,61H,6-11,14-27,48-49H2,1-2H3,(H,53,65)(H,54,62)(H,55,63)(H,56,66)(H,57,64)(H,70,71)(H4,50,51,52)/t30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKey: AGTPZUQKOYEAOH-MDKUUQCZSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Jasminum sambac | Jasminum | Oleaceae | Lamiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 998.1969999999988
TPSA？: 395.35
MolLogP？: 1.3015700000000032
Number of H-Donors: 12
Number of H-Acceptors: 13
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Bradykinin B1 receptor | IC50 | 990.0 | nM | 10.1021/acs.jmedchem.6b01011 |
| Homo sapiens | Carboxypeptidase A1 | Stability | nan | % | 10.1021/acs.jnatprod.5b00762 |
| Homo sapiens | HeLa | Activity | nan | None | 10.1021/acs.jmedchem.6b01011 |
| Homo sapiens | Serum | Stability | nan | % | 10.1021/acs.jmedchem.6b01011 |
| Mus musculus | Mus musculus | Activity | 10.0 | % | 10.1021/acs.jmedchem.6b01011 |
| Mus musculus | Mus musculus | Activity | 201.0 | % | 10.1021/acs.jmedchem.6b01011 |
| None | ADMET | Stability | nan | % | 10.1021/acs.jnatprod.5b00762 |
| None | No relevant target | Stability | 80.0 | % | 10.1021/acs.jmedchem.6b01011 |
| None | Unchecked | Drug degradation | 50.0 | % | 10.1021/acs.jmedchem.6b01011 |
| None | Unchecked | Stability | nan | % | 10.1021/acs.jmedchem.6b01011 |