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ID: ALA54677
Max Phase: Preclinical
Molecular Formula: C29H41N5O4
Molecular Weight: 523.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc2ccccc2[nH]1
Standard InChI: InChI=1S/C29H41N5O4/c1-18(2)26(35)15-27(36)23(12-19-8-4-3-5-9-19)33-29(38)25(14-21-16-30-17-31-21)34-28(37)24-13-20-10-6-7-11-22(20)32-24/h6-7,10-11,13,16-19,23,25-27,32,35-36H,3-5,8-9,12,14-15H2,1-2H3,(H,30,31)(H,33,38)(H,34,37)/t23-,25-,26-,27-/m0/s1
Standard InChI Key: WOVROQCAJRMPKP-MNUOIFNESA-N
Associated Targets(Human)
Renin 5251 Activities
Angiotensin-converting enzyme 1423 Activities
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Associated Targets(non-human)
Renin 163 Activities
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Pepsin A 436 Activities
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Cathepsin D 510 Activities
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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: 523.68 | Molecular Weight (Monoisotopic): 523.3159 | AlogP: 3.46 | #Rotatable Bonds: 12 |
| Polar Surface Area: 143.13 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.00 | CX Basic pKa: 6.53 | CX LogP: 2.68 | CX LogD: 2.63 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.22 | Np Likeness Score: 0.20 |
References
| 1. Yamada Y, Ando K, Komiyama K, Shibata S, Nakamura I, Hayashi Y, Ikegami K, Uchida I. (1997) Novel low molecular renin inhibitors which show good oral blood pressure lowering effects in marmosets, 7 (14): [10.1016/S0960-894X(97)00323-5] |
Source
Source(1):