| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3142274
Max Phase: Preclinical
Molecular Formula: C31H59N3O6
Molecular Weight: 569.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Standard InChI: InChI=1S/C31H59N3O6/c1-19(2)15-24(33-29(38)25(16-20(3)4)34-30(39)40-31(7,8)9)28(37)32-23(18-22-13-11-10-12-14-22)27(36)26(35)17-21(5)6/h19-27,35-36H,10-18H2,1-9H3,(H,32,37)(H,33,38)(H,34,39)/t23-,24-,25-,26-,27+/m0/s1
Standard InChI Key: PRLCTKJTMFZULZ-JSLVBRCRSA-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
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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: 569.83 | Molecular Weight (Monoisotopic): 569.4404 | AlogP: 4.68 | #Rotatable Bonds: 15 |
| Polar Surface Area: 136.99 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.70 | CX Basic pKa: | CX LogP: 5.19 | CX LogD: 5.19 |
| Aromatic Rings: 0 | Heavy Atoms: 40 | QED Weighted: 0.19 | Np Likeness Score: 0.30 |
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):