ID: ALA61713
Chembl Id: CHEMBL61713
PubChem CID: 15518149
Max Phase: Preclinical
Molecular Formula: C23H23BrN2O3S
Molecular Weight: 487.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)[C@H]1CCc2cc(Br)ccc21
Standard InChI: InChI=1S/C23H23BrN2O3S/c24-15-6-8-16-13(9-15)5-7-18(16)19(12-30)22(27)26-21(23(28)29)10-14-11-25-20-4-2-1-3-17(14)20/h1-4,6,8-9,11,18-19,21,25,30H,5,7,10,12H2,(H,26,27)(H,28,29)/t18-,19-,21-/m0/s1
Standard InChI Key: STCPANYJWPVHTG-ZJOUEHCJSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 487.42 | Molecular Weight (Monoisotopic): 486.0613 | AlogP: 4.32 | #Rotatable Bonds: 7 |
| Polar Surface Area: 82.19 | Molecular Species: ACID | HBA: 3 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.03 | CX Basic pKa: ┄ | CX LogP: 4.89 | CX LogD: 1.75 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.38 | Np Likeness Score: 0.22 |
| 1. Inguimbert N, Poras H, Teffo F, Beslot F, Selkti M, Tomas A, Scalbert E, Bennejean C, Renard P, Fournié-Zaluski MC, Roques BP.. (2002) N-[2-(Indan-1-yl)-3-mercapto-propionyl] amino acids as highly potent inhibitors of the three vasopeptidases (NEP, ACE, ECE): In vitro and In vivo activities., 12 (15): [PMID:12113828] [10.1016/s0960-894x(02)00248-2] |
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