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ID: ALA1761791
Max Phase: Preclinical
Molecular Formula: C15H11FN4OS
Molecular Weight: 314.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(Nc2cccnc2)sc1C(=O)c1ccccc1F
Standard InChI: InChI=1S/C15H11FN4OS/c16-11-6-2-1-5-10(11)12(21)13-14(17)20-15(22-13)19-9-4-3-7-18-8-9/h1-8H,17H2,(H,19,20)
Standard InChI Key: XHJMMMPXTUEBMQ-UHFFFAOYSA-N
Associated Targets(Human)
CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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CDK5 Tchem Cyclin-dependent kinase 5/CDK5 activator 1 (3697 Activities)
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Associated Targets(non-human)
Mapt Microtubule-associated protein tau (6 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: 314.35 | Molecular Weight (Monoisotopic): 314.0638 | AlogP: 3.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.88 | CX Basic pKa: 5.30 | CX LogP: 3.69 | CX LogD: 3.69 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: -2.03 |
References
| 1. Laha JK, Zhang X, Qiao L, Liu M, Chatterjee S, Robinson S, Kosik KS, Cuny GD.. (2011) Structure-activity relationship study of 2,4-diaminothiazoles as Cdk5/p25 kinase inhibitors., 21 (7): [PMID:21353545] [10.1016/j.bmcl.2011.01.140] |
Source
Source(1):