ID: ALA285490
Chembl Id: CHEMBL285490
PubChem CID: 11811641
Max Phase: Preclinical
Molecular Formula: C23H24N2O3S
Molecular Weight: 408.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@H]1CCc2ccccc21
Standard InChI: InChI=1S/C23H24N2O3S/c26-22(19(13-29)18-10-9-14-5-1-2-6-16(14)18)25-21(23(27)28)11-15-12-24-20-8-4-3-7-17(15)20/h1-8,12,18-19,21,24,29H,9-11,13H2,(H,25,26)(H,27,28)/t18-,19+,21-/m0/s1
Standard InChI Key: AXECOZSOSVNVEZ-ZVDOUQERSA-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: 408.52 | Molecular Weight (Monoisotopic): 408.1508 | AlogP: 3.56 | #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: 4.12 | CX Basic pKa: ┄ | CX LogP: 4.12 | CX LogD: 1.04 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: 0.24 |
| 1. Inguimbert N, Coric P, Poras H, Meudal H, Teffot F, Fournié-Zaluski MC, Roques BP.. (2002) Toward an optimal joint recognition of the S1' subsites of endothelin converting enzyme-1 (ECE-1), angiotensin converting enzyme (ACE), and neutral endopeptidase (NEP)., 45 (7): [PMID:11906289] [10.1021/jm0005454] |
| 2. 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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