ID: ALA3582461
Max Phase: Preclinical
Molecular Formula: C16H12F3N3
Molecular Weight: 303.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: FC(F)(F)c1ccc2c(c1)nc(-c1cccnc1)n2C1CC1
Standard InChI: InChI=1S/C16H12F3N3/c17-16(18,19)11-3-6-14-13(8-11)21-15(22(14)12-4-5-12)10-2-1-7-20-9-10/h1-3,6-9,12H,4-5H2
Standard InChI Key: RNBRMUYDOIRYOA-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 303.29 | Molecular Weight (Monoisotopic): 303.0983 | AlogP: 4.45 | #Rotatable Bonds: 2 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.49 | CX LogP: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -1.69 |
| 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] |
| 2. SGC Frankfurt. (2021) Data for DCP probe MSD-CYP11B2, [10.6019/CHEMBL4507294] |
| 3. EUbOPEN. (2022) EUbOPEN Chemogenomics Library wave 2 - DSF, [10.6019/CHEMBL5060014] |
| 4. EUbOPEN. (2023) Affinity On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210121] |
| 5. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
Source(4):
