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ID: ALA461619
Max Phase: Preclinical
Molecular Formula: C28H32F2N6O2
Molecular Weight: 522.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCC(F)(F)CC3)cc2)CC1
Standard InChI: InChI=1S/C28H32F2N6O2/c1-20(37)34-12-14-35(15-13-34)23-2-4-25(5-3-23)38-19-24-16-22-18-32-26(17-31)33-27(22)36(24)11-8-21-6-9-28(29,30)10-7-21/h2-5,16,18,21H,6-15,19H2,1H3
Standard InChI Key: DYLHJNWFUXMPCG-UHFFFAOYSA-N
Associated Targets(Human)
CTSS Tchem Cathepsin S (3285 Activities)
CTSK Tchem Cathepsin K (3011 Activities)
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CTSL Tclin Cathepsin L (3852 Activities)
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CTSB Tchem Cathepsin B (3822 Activities)
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CTSC Tchem Dipeptidyl peptidase I (1385 Activities)
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CTSH Tchem Cathepsin H (179 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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Associated Targets(non-human)
Ctss Cathepsin S (94 Activities)
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Rattus norvegicus (775804 Activities)
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Ctsk Cathepsin K (62 Activities)
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Ctsl Cathepsin L (33 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
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Properties
| Molecular Weight: 522.60 | Molecular Weight (Monoisotopic): 522.2555 | AlogP: 4.77 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.28 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.95 | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.44 | Np Likeness Score: -0.97 |
References
| 1. Irie O, Kosaka T, Ehara T, Yokokawa F, Kanazawa T, Hirao H, Iwasaki A, Sakaki J, Teno N, Hitomi Y, Iwasaki G, Fukaya H, Nonomura K, Tanabe K, Koizumi S, Uchiyama N, Bevan SJ, Malcangio M, Gentry C, Fox AJ, Yaqoob M, Culshaw AJ, Allan Hallett.. (2008) Discovery of orally bioavailable cathepsin S inhibitors for the reversal of neuropathic pain., 51 (18): [PMID:18754655] [10.1021/jm800839j] |
Source
Source(1):