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ID: ALA4647703
Max Phase: Preclinical
Molecular Formula: C22H25ClN8O
Molecular Weight: 452.95
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1
Standard InChI: InChI=1S/C22H25ClN8O/c1-15(32)26-16-4-3-5-17(12-16)27-21-19(23)14-25-22(29-21)28-20-7-6-18(13-24-20)31-10-8-30(2)9-11-31/h3-7,12-14H,8-11H2,1-2H3,(H,26,32)(H2,24,25,27,28,29)
Standard InChI Key: GVJLKAACQAJVQS-UHFFFAOYSA-N
Associated Targets(Human)
CDK6/cyclin D3 897 Activities
CDK9/Cyclin K 143 Activities
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CDK2/Cyclin A2 2260 Activities
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MDA-MB-231 73002 Activities
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Jurkat 10389 Activities
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MCF7 126967 Activities
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L02 4864 Activities
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CDK3/Cyclin E 905 Activities
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Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
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Cyclin-C/Cyclin-dependent kinase 19 323 Activities
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CDK9/cyclin T1 2643 Activities
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Cyclin-dependent kinase 6 1724 Activities
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Cyclin-dependent kinase 9 2495 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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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 452.95 | Molecular Weight (Monoisotopic): 452.1840 | AlogP: 3.72 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.31 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.64 | CX Basic pKa: 7.65 | CX LogP: 3.38 | CX LogD: 2.93 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.52 | Np Likeness Score: -1.78 |
References
| 1. Wang Y, Chen X, Yan Y, Zhu X, Liu M, Liu X.. (2020) Discovery and SARs of 5-Chloro-N4-phenyl-N2-(pyridin-2-yl)pyrimidine-2,4-diamine Derivatives as Oral Available and Dual CDK 6 and 9 Inhibitors with Potent Antitumor Activity., 63 (6): [PMID:32129996] [10.1021/acs.jmedchem.9b02121] |
Source
Source(1):