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ID: ALA4071812
Max Phase: Preclinical
Molecular Formula: C22H28N8S
Molecular Weight: 436.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
Standard InChI: InChI=1S/C22H28N8S/c1-15-20(31-22(26-15)27-16-4-2-3-5-16)18-8-9-24-21(28-18)29-19-7-6-17(14-25-19)30-12-10-23-11-13-30/h6-9,14,16,23H,2-5,10-13H2,1H3,(H,26,27)(H,24,25,28,29)
Standard InChI Key: JTZWTKLEXMYEMU-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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Casein kinase I delta 4546 Activities
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Death-associated protein kinase 1 1664 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Vascular endothelial growth factor receptor 1 6262 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Vascular endothelial growth factor receptor 3 3216 Activities
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Homeodomain-interacting protein kinase 2 1644 Activities
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c-Jun N-terminal kinase 3 3396 Activities
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MAP kinase signal-integrating kinase 2 3518 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2654 Activities
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Associated Targets(non-human)
Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1629 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: 436.59 | Molecular Weight (Monoisotopic): 436.2158 | AlogP: 3.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.89 | Molecular Species: BASE | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.35 | CX Basic pKa: 8.86 | CX LogP: 3.45 | CX LogD: 1.98 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: -1.63 |
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):