ID: ALA1255925
Chembl Id: CHEMBL1255925
PubChem CID: 52948700
Max Phase: Preclinical
Molecular Formula: C11H7F3N4S
Molecular Weight: 284.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1n[nH]c2nc(-c3cccs3)cc(C(F)(F)F)c12
Standard InChI: InChI=1S/C11H7F3N4S/c12-11(13,14)5-4-6(7-2-1-3-19-7)16-10-8(5)9(15)17-18-10/h1-4H,(H3,15,16,17,18)
Standard InChI Key: YUHMIICGWLXAAD-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 |
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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: 284.27 | Molecular Weight (Monoisotopic): 284.0344 | AlogP: 3.29 | #Rotatable Bonds: 1 |
| Polar Surface Area: 67.59 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.06 | CX Basic pKa: 3.42 | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.72 | Np Likeness Score: -1.95 |
| 1. Liu JJ, Daniewski I, Ding Q, Higgins B, Ju G, Kolinsky K, Konzelmann F, Lukacs C, Pizzolato G, Rossman P, Swain A, Thakkar K, Wei CC, Miklowski D, Yang H, Yin X, Wovkulich PM.. (2010) Pyrazolobenzodiazepines: part I. Synthesis and SAR of a potent class of kinase inhibitors., 20 (20): [PMID:20832307] [10.1016/j.bmcl.2010.08.079] |
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