ID: ALA3143422
Chembl Id: CHEMBL3143422
PubChem CID: 90663434
Max Phase: Preclinical
Molecular Formula: C30H46N5O8P
Molecular Weight: 635.70
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CP(=O)(OC)OC
Standard InChI: InChI=1S/C30H46N5O8P/c1-4-43-30(39)35-25(16-22-13-9-6-10-14-22)28(37)34-26(17-23-18-31-20-32-23)29(38)33-24(15-21-11-7-5-8-12-21)27(36)19-44(40,41-2)42-3/h6,9-10,13-14,18,20-21,24-27,36H,4-5,7-8,11-12,15-17,19H2,1-3H3,(H,31,32)(H,33,38)(H,34,37)(H,35,39)/t24-,25-,26-,27-/m0/s1
Standard InChI Key: BKJQZESEEKMQLP-FWEHEUNISA-N
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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: 635.70 | Molecular Weight (Monoisotopic): 635.3084 | AlogP: 3.10 | #Rotatable Bonds: 17 |
| Polar Surface Area: 180.97 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.28 | CX Basic pKa: 6.53 | CX LogP: 1.84 | CX LogD: 1.79 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.16 | Np Likeness Score: 0.03 |
| 1. Dellaria JF, Maki RG, Stein HH, Cohen J, Whittern D, Marsh K, Hoffman DJ, Plattner JJ, Perun TJ.. (1990) New inhibitors of renin that contain novel phosphostatine Leu-Val replacements., 33 (2): [PMID:2105396] [10.1021/jm00164a011] |
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