ID: ALA3582472
Chembl Id: CHEMBL3582472
PubChem CID: 56645570
Max Phase: Preclinical
Molecular Formula: C15H10F3N3
Molecular Weight: 289.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1cncc(-c2nc3cc(F)c(F)cc3n2C2CC2)c1
Standard InChI: InChI=1S/C15H10F3N3/c16-9-3-8(6-19-7-9)15-20-13-4-11(17)12(18)5-14(13)21(15)10-1-2-10/h3-7,10H,1-2H2
Standard InChI Key: ZCWSKWSPXNSPLS-UHFFFAOYSA-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 |
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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: 289.26 | Molecular Weight (Monoisotopic): 289.0827 | AlogP: 3.85 | #Rotatable Bonds: 2 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.67 | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: -1.52 |
| 1. Hoyt SB, Park MK, London C, Xiong Y, Tata J, Bennett DJ, Cooke A, Cai J, Carswell E, Robinson J, MacLean J, Brown L, Belshaw S, Clarkson TR, Liu K, Liang GB, Struthers M, Cully D, 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, Kuethe J, Rivera N, Clemas J, Zhou G, Gibson J, Maxwell CA, Lassman M, McLaughlin T, Castro-Perez J, Szeto D, Forrest G, Hajdu R, Rosenbach M, Ali A.. (2015) Discovery of Benzimidazole CYP11B2 Inhibitors with in Vivo Activity in Rhesus Monkeys., 6 (5): [PMID:26005536] [10.1021/acsmedchemlett.5b00054] |
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