ID: ALA329933
Chembl Id: CHEMBL329933
PubChem CID: 44332795
Max Phase: Preclinical
Molecular Formula: C42H61N11O8
Molecular Weight: 848.02
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(N)=O
Standard InChI: InChI=1S/C42H61N11O8/c1-6-25(4)37(38(43)57)52-36(56)19-35(55)30(15-24(2)3)49-40(59)32(17-28-20-44-22-46-28)50-39(58)31(16-27-11-8-7-9-12-27)51-41(60)34-13-10-14-53(34)42(61)33(48-26(5)54)18-29-21-45-23-47-29/h7-9,11-12,20-25,30-35,37,55H,6,10,13-19H2,1-5H3,(H2,43,57)(H,44,46)(H,45,47)(H,48,54)(H,49,59)(H,50,58)(H,51,60)(H,52,56)/t25-,30-,31-,32-,33-,34-,35?,37-/m0/s1
Standard InChI Key: CDISWMCLLRNTSQ-OBXUODHZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 848.02 | Molecular Weight (Monoisotopic): 847.4705 | AlogP: -0.08 | #Rotatable Bonds: 23 |
| Polar Surface Area: 286.49 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 19 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.66 | CX Basic pKa: 6.84 | CX LogP: -1.14 | CX LogD: -1.24 |
| Aromatic Rings: 3 | Heavy Atoms: 61 | QED Weighted: 0.06 | Np Likeness Score: 0.00 |
| 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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