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ID: ALA3622445
Max Phase: Preclinical
Molecular Formula: C19H17F3N4O
Molecular Weight: 374.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nnc2n1-c1ccc(-c3cncc([C@](C)(O)C(F)(F)F)c3)cc1CC2
Standard InChI: InChI=1S/C19H17F3N4O/c1-11-24-25-17-6-4-13-7-12(3-5-16(13)26(11)17)14-8-15(10-23-9-14)18(2,27)19(20,21)22/h3,5,7-10,27H,4,6H2,1-2H3/t18-/m0/s1
Standard InChI Key: YTLROJLEAFXNIK-SFHVURJKSA-N
Associated Targets(Human)
CYP11B2 Tchem Cytochrome P450 11B2 (2325 Activities)
CYP11B1 Tclin Cytochrome P450 11B1 (1750 Activities)
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CYP17A1 Tclin Cytochrome P450 17A1 (3627 Activities)
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CYP19A1 Tclin Cytochrome P450 19A1 (6099 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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Associated Targets(non-human)
Liver microsome (4459 Activities)
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Rattus norvegicus (775804 Activities)
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Plasma (10718 Activities)
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Plasma (280 Activities)
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Rhesus monkey (3147 Activities)
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Cyp11b2 Cytochrome P450 11B2 (46 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: 374.37 | Molecular Weight (Monoisotopic): 374.1354 | AlogP: 3.51 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.54 | CX Basic pKa: 4.27 | CX LogP: 2.29 | CX LogD: 2.28 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -0.92 |
References
| 1. Hoyt SB, Petrilli W, London C, Liang GB, Tata J, Hu Q, Yin L, van Koppen CJ, Hartmann RW, Struthers M, Wisniewski T, Ren N, Bopp C, Sok A, Cai TQ, Stribling S, Pai LY, Ma X, Metzger J, Verras A, McMasters D, Chen Q, Tung E, Tang W, Salituro G, Buist N, Clemas J, Zhou G, Gibson J, Maxwell CA, Lassman M, McLaughlin T, Castro-Perez J, Szeto D, Forrest G, Hajdu R, Rosenbach M, Xiong Y.. (2015) Discovery of Triazole CYP11B2 Inhibitors with in Vivo Activity in Rhesus Monkeys., 6 (8): [PMID:26288685] [10.1021/acsmedchemlett.5b00048] |
Source
Source(1):