N-[(3ar,6s,6as)-1-(N-Methyl-L-Alanyl-3-Methyl-L-Valyl)octahydrocyclopenta[b]pyrrol-6-Yl]naphthalene-1-Carboxamide
AlkaPlorer ID: AK003689
Synonym: None
IUPAC Name: N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]naphthalene-1-carboxamide
Structure
SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CC2)NC(=O)C3=CC=CC4=CC=CC=C43)C(C)(C)C)NC
InChI: InChI=1S/C28H38N4O3/c1-17(29-5)25(33)31-24(28(2,3)4)27(35)32-16-15-19-13-14-22(23(19)32)30-26(34)21-12-8-10-18-9-6-7-11-20(18)21/h6-12,17,19,22-24,29H,13-16H2,1-5H3,(H,30,34)(H,31,33)/t17-,19+,22-,23-,24+/m0/s1
InChIKey: FTXKVJPIFDKIID-YBAXTEPTSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 478.63700000000017
TPSA？: 90.54
MolLogP？: 3.087900000000001
Number of H-Donors: 3
Number of H-Acceptors: 4
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Baculoviral IAP repeat-containing protein 2 | Ki | 33.0 | nM | 10.1021/jm801450c |
| Homo sapiens | BT-549 | EC50 | 470.0 | nM | 10.1021/jm801450c |
| Homo sapiens | HMEC | EC50 | 10000.0 | nM | 10.1021/jm801450c |
| Homo sapiens | Inhibitor of apoptosis protein 3 | Ki | 140.0 | nM | 10.1021/jm801450c |
| Homo sapiens | MDA-MB-231 | Activity | nan | None | 10.1021/jm801450c |
| Homo sapiens | MDA-MB-231 | EC50 | 490.0 | nM | 10.1021/jm801450c |
| Homo sapiens | MDA-MB-231 | EC50 | 980.0 | nM | 10.1021/jm801450c |
| Mus musculus | Mus musculus | Activity | nan | None | 10.1021/jm801450c |
| Mus musculus | Mus musculus | AUC | 2393.2 | ng.hr.mL-1 | 10.1021/jm801450c |
| Mus musculus | Mus musculus | Cmax | 3600.0 | nM | 10.1021/jm801450c |
| Mus musculus | Mus musculus | T1/2 | 1.3 | hr | 10.1021/jm801450c |
| None | ADMET | CL | 12.02 | uL.min-1.(10^6cells)-1 | 10.6019/CHEMBL3301361 |
| None | ADMET | CL | 85.11 | mL.min-1.g-1 | 10.6019/CHEMBL3301361 |
| None | ADMET | PPB | 98.4 | % | 10.6019/CHEMBL3301361 |
| None | No relevant target | LogD7.4 | 1.94 | None | 10.6019/CHEMBL3301361 |
| None | Unchecked | Ki | 46.0 | nM | 10.1021/jm801450c |