ID: ALA100924
Chembl Id: CHEMBL100924
PubChem CID: 44332798
Max Phase: Preclinical
Molecular Formula: C42H53N9O8
Molecular Weight: 811.94
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(O)CC(N)=O
Standard InChI: InChI=1S/C42H53N9O8/c1-25(2)16-31(37(54)20-38(43)55)47-40(57)33(19-29-21-44-23-45-29)48-39(56)32(17-27-10-5-4-6-11-27)49-41(58)36-14-9-15-51(36)42(59)34(46-26(3)53)18-28-22-50(24-52)35-13-8-7-12-30(28)35/h4-8,10-13,21-25,31-34,36-37,54H,9,14-20H2,1-3H3,(H2,43,55)(H,44,45)(H,46,53)(H,47,57)(H,48,56)(H,49,58)/t31?,32-,33-,34-,36-,37?/m0/s1
Standard InChI Key: RXSIQCVCJCHLJO-INTQXLQLSA-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: 811.94 | Molecular Weight (Monoisotopic): 811.4017 | AlogP: 0.66 | #Rotatable Bonds: 20 |
| Polar Surface Area: 250.71 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.80 | CX Basic pKa: 6.53 | CX LogP: -0.48 | CX LogD: -0.53 |
| Aromatic Rings: 4 | Heavy Atoms: 59 | QED Weighted: 0.06 | Np Likeness Score: 0.05 |
| 1. Sawyer TK, Pals DT, Mao B, Staples DJ, de Vaux AE, Maggiora LL, Affholter JA, Kati W, Duchamp D, Hester JB.. (1988) Design, structure-activity, and molecular modeling studies of potent renin inhibitory peptides having N-terminal Nin-For-Trp (Ftr): angiotensinogen congeners modified by P1-P1' Phe-Phe, Sta, Leu psi[CH(OH)CH2]Val or leu psi[CH2NH]Val substitutions., 31 (1): [PMID:3275777] [10.1021/jm00396a006] |
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