ID: ALA90896
Chembl Id: CHEMBL90896
PubChem CID: 44325065
Max Phase: Preclinical
Molecular Formula: C40H63N7O10
Molecular Weight: 801.98
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Standard InChI: InChI=1S/C40H63N7O10/c1-23(2)15-28(32(48)19-34(50)43-25(5)36(52)44-29(16-24(3)4)33(49)20-35(51)56-9)45-38(54)31(18-27-21-41-22-42-27)46-37(53)30(17-26-13-11-10-12-14-26)47-39(55)57-40(6,7)8/h10-14,21-25,28-33,48-49H,15-20H2,1-9H3,(H,41,42)(H,43,50)(H,44,52)(H,45,54)(H,46,53)(H,47,55)/t25-,28-,29-,30-,31-,32?,33?/m0/s1
Standard InChI Key: NYPYYCAJJQRRHV-BTDLAOMPSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 801.98 | Molecular Weight (Monoisotopic): 801.4636 | AlogP: 1.81 | #Rotatable Bonds: 22 |
| Polar Surface Area: 250.17 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.06 | CX Basic pKa: 6.53 | CX LogP: 1.55 | CX LogD: 1.50 |
| Aromatic Rings: 2 | Heavy Atoms: 57 | QED Weighted: 0.08 | Np Likeness Score: 0.09 |
| 1. Guégan R, Diaz J, Cazaubon C, Beaumont M, Carlet C, Clément J, Demarne H, Mellet M, Richaud JP, Segondy D.. (1986) Pepstatin analogues as novel renin inhibitors., 29 (7): [PMID:3543358] [10.1021/jm00157a006] |
| 2. Nisato D, Wagnon J, Callet G, Mettefeu D, Assens JL, Plouzane C, Tonnerre B, Pliska V, Fauchère JL.. (1987) Renin inhibitors. Free-Wilson and correlation analysis of the inhibitory potency of a series of pepstatin analogues on plasma renin., 30 (12): [PMID:3316655] [10.1021/jm00395a018] |
| 3. Rich DH.. (1985) Pepstatin-derived inhibitors of aspartic proteinases. A close look at an apparent transition-state analogue inhibitor., 28 (3): [PMID:3882966] [10.1021/jm00381a001] |
| 4. Maibaum J, Rich DH.. (1988) Inhibition of porcine pepsin by two substrate analogues containing statine. The effect of histidine at the P2 subsite on the inhibition of aspartic proteinases., 31 (3): [PMID:3126296] [10.1021/jm00398a022] |
| 5. Maibaum J, Rich DH.. (1988) Inhibition of porcine pepsin by two substrate analogues containing statine. The effect of histidine at the P2 subsite on the inhibition of aspartic proteinases., 31 (3): [PMID:3126296] [10.1021/jm00398a022] |
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