ID: ALA3348542
Chembl Id: CHEMBL3348542
PubChem CID: 14212923
Max Phase: Preclinical
Molecular Formula: C31H55N5O6
Molecular Weight: 593.81
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Standard InChI: InChI=1S/C31H55N5O6/c1-19(2)13-24(36-30(41)42-31(5,6)7)28(39)35-25(16-22-17-32-18-33-22)29(40)34-23(15-21-11-9-8-10-12-21)27(38)26(37)14-20(3)4/h17-21,23-27,37-38H,8-16H2,1-7H3,(H,32,33)(H,34,40)(H,35,39)(H,36,41)/t23-,24-,25-,26-,27+/m0/s1
Standard InChI Key: IGJMWGUHBVBEBD-JSLVBRCRSA-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: 593.81 | Molecular Weight (Monoisotopic): 593.4152 | AlogP: 3.60 | #Rotatable Bonds: 15 |
| Polar Surface Area: 165.67 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.36 | CX Basic pKa: 6.53 | CX LogP: 3.51 | CX LogD: 3.46 |
| Aromatic Rings: 1 | Heavy Atoms: 42 | QED Weighted: 0.18 | Np Likeness Score: 0.25 |
| 1. Luly JR, BaMaung N, Soderquist J, Fung AK, Stein H, Kleinert HD, Marcotte PA, Egan DA, Bopp B, Merits I.. (1988) Renin inhibitors. Dipeptide analogues of angiotensinogen utilizing a dihydroxyethylene transition-state mimic at the scissile bond to impart greater inhibitory potency., 31 (12): [PMID:3143009] [10.1021/jm00120a005] |
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