| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3348552
Max Phase: Preclinical
Molecular Formula: C32H49N5O6
Molecular Weight: 599.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)N[C@@H](Cc1ccccc1)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/C32H49N5O6/c1-4-43-32(42)37-26(17-23-13-9-6-10-14-23)30(40)36-27(18-24-19-33-20-34-24)31(41)35-25(16-22-11-7-5-8-12-22)29(39)28(38)15-21(2)3/h6,9-10,13-14,19-22,25-29,38-39H,4-5,7-8,11-12,15-18H2,1-3H3,(H,33,34)(H,35,41)(H,36,40)(H,37,42)/t25-,26-,27-,28-,29+/m0/s1
Standard InChI Key: LCDLQXVYSDOBGF-MYHRABSESA-N
Associated Targets(Human)
Renin 5251 Activities
Pepsinogen C 51 Activities
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Associated Targets(non-human)
Cathepsin D 510 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Pepsin A 436 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: 599.77 | Molecular Weight (Monoisotopic): 599.3683 | AlogP: 3.02 | #Rotatable Bonds: 16 |
| 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: 12.29 | CX Basic pKa: 6.53 | CX LogP: 3.21 | CX LogD: 3.16 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.17 | Np Likeness Score: 0.24 |
References
| 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] |
Source
Source(1):