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ID: ALA3342554
Max Phase: Preclinical
Molecular Formula: C26H31FN4O4
Molecular Weight: 482.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)O[C@H]1CCc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1
Standard InChI: InChI=1S/C26H31FN4O4/c1-28-26(33)35-23-9-5-17-4-8-20(30-10-12-31(13-11-30)21-15-34-16-21)14-22(17)24(23)29-25(32)18-2-6-19(27)7-3-18/h2-4,6-8,14,21,23-24H,5,9-13,15-16H2,1H3,(H,28,33)(H,29,32)/t23-,24-/m0/s1
Standard InChI Key: BINISPIGQKOCAF-ZEQRLZLVSA-N
Associated Targets(Human)
CTSS Tchem Cathepsin S (3285 Activities)
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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Liver microsome (8277 Activities)
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Associated Targets(non-human)
Ctss Cathepsin S (94 Activities)
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Canis familiaris (36305 Activities)
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Liver microsome (4459 Activities)
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Liver microsome (341 Activities)
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MDCK (10148 Activities)
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Mus musculus (284745 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: 482.56 | Molecular Weight (Monoisotopic): 482.2329 | AlogP: 2.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.43 | CX Basic pKa: 6.22 | CX LogP: 2.96 | CX LogD: 2.93 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.68 | Np Likeness Score: -0.55 |
References
| 1. Jadhav PK, Schiffler MA, Gavardinas K, Kim EJ, Matthews DP, Staszak MA, Coffey DS, Shaw BW, Cassidy KC, Brier RA, Zhang Y, Christie RM, Matter WF, Qing K, Durbin JD, Wang Y, Deng GG.. (2014) Discovery of Cathepsin S Inhibitor LY3000328 for the Treatment of Abdominal Aortic Aneurysm., 5 (10): [PMID:25313327] [10.1021/ml500283g] |
Source
Source(1):