| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3348538
Max Phase: Preclinical
Molecular Formula: C29H51N5O6
Molecular Weight: 565.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)N[C@@H](CC(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/C29H51N5O6/c1-6-40-29(39)34-23(12-18(2)3)27(37)33-24(15-21-16-30-17-31-21)28(38)32-22(14-20-10-8-7-9-11-20)26(36)25(35)13-19(4)5/h16-20,22-26,35-36H,6-15H2,1-5H3,(H,30,31)(H,32,38)(H,33,37)(H,34,39)/t22-,23-,24-,25-,26+/m0/s1
Standard InChI Key: CXHKFZTXXRBAAN-WBAQKLHDSA-N
Associated Targets(Human)
Renin 5251 Activities
Pepsin A 59 Activities
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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
| 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: 565.76 | Molecular Weight (Monoisotopic): 565.3839 | AlogP: 2.82 | #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: 12.33 | CX Basic pKa: 6.53 | CX LogP: 2.81 | CX LogD: 2.76 |
| Aromatic Rings: 1 | Heavy Atoms: 40 | QED Weighted: 0.18 | Np Likeness Score: 0.31 |
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):