| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA61640
Max Phase: Preclinical
Molecular Formula: C29H28N2O3S
Molecular Weight: 484.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)C1CCc2cc(-c3ccccc3)ccc21
Standard InChI: InChI=1S/C29H28N2O3S/c32-28(31-27(29(33)34)15-21-16-30-26-9-5-4-8-23(21)26)25(17-35)24-13-11-20-14-19(10-12-22(20)24)18-6-2-1-3-7-18/h1-10,12,14,16,24-25,27,30,35H,11,13,15,17H2,(H,31,32)(H,33,34)
Standard InChI Key: FKTYCPRTBQEJFB-UHFFFAOYSA-N
Associated Targets(Human)
Endothelin-converting enzyme 1 674 Activities
Associated Targets(non-human)
Neprilysin 341 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Angiotensin-converting enzyme 1080 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 484.62 | Molecular Weight (Monoisotopic): 484.1821 | AlogP: 5.22 | #Rotatable Bonds: 8 |
| Polar Surface Area: 82.19 | Molecular Species: ACID | HBA: 3 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.16 | CX Basic pKa: | CX LogP: 5.77 | CX LogD: 2.71 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.26 | Np Likeness Score: 0.22 |
References
| 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] |
Source
Source(1):