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ID: ALA4081497
Max Phase: Preclinical
Molecular Formula: C22H27N7OS
Molecular Weight: 437.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1
Standard InChI: InChI=1S/C22H27N7OS/c1-15-20(31-22(25-15)26-16-4-2-3-5-16)18-8-9-23-21(27-18)28-19-7-6-17(14-24-19)29-10-12-30-13-11-29/h6-9,14,16H,2-5,10-13H2,1H3,(H,25,26)(H,23,24,27,28)
Standard InChI Key: UGKFAPJXEKVBHI-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 7/ cyclin H 714 Activities
CDK9/cyclin T1 2643 Activities
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CDK2/Cyclin A2 2260 Activities
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Cyclin-dependent kinase 1/cyclin B1 1887 Activities
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CDK6/cyclin D3 897 Activities
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Cyclin-dependent kinase 4/cyclin D1 2340 Activities
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MV4-11 7307 Activities
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MDA-MB-453 1139 Activities
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MCF7 126967 Activities
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MDA-MB-468 9477 Activities
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MOLM-13 2241 Activities
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NB-4 999 Activities
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A2780 11979 Activities
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DU-145 51482 Activities
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LNCaP C4-2B 271 Activities
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PC-3 62116 Activities
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BPH-1 107 Activities
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MRC5 9203 Activities
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Cyclin-dependent kinase 4/6 19 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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HERG 29587 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 2 2095 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 3 1018 Activities
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LIM domain kinase 1 2329 Activities
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Serine/threonine-protein kinase 16 910 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Mus musculus 284745 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
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Mechanisms of Action
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Properties
| Molecular Weight: 437.57 | Molecular Weight (Monoisotopic): 437.1998 | AlogP: 4.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.09 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.34 | CX Basic pKa: 3.63 | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.59 | Np Likeness Score: -1.84 |
References
| 1. Tadesse S, Yu M, Mekonnen LB, Lam F, Islam S, Tomusange K, Rahaman MH, Noll B, Basnet SK, Teo T, Albrecht H, Milne R, Wang S.. (2017) Highly Potent, Selective, and Orally Bioavailable 4-Thiazol-N-(pyridin-2-yl)pyrimidin-2-amine Cyclin-Dependent Kinases 4 and 6 Inhibitors as Anticancer Drug Candidates: Design, Synthesis, and Evaluation., 60 (5): [PMID:28156111] [10.1021/acs.jmedchem.6b01670] |
Source
Source(1):