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ID: ALA4646735
Max Phase: Preclinical
Molecular Formula: C20H21ClFN7
Molecular Weight: 413.89
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4F)n3)nc2)CC1
Standard InChI: InChI=1S/C20H21ClFN7/c1-28-8-10-29(11-9-28)14-6-7-18(23-12-14)26-20-24-13-15(21)19(27-20)25-17-5-3-2-4-16(17)22/h2-7,12-13H,8-11H2,1H3,(H2,23,24,25,26,27)
Standard InChI Key: JDYJRRCAXPQDJY-UHFFFAOYSA-N
Associated Targets(Human)
CDK6/cyclin D3 897 Activities
CDK9/Cyclin K 143 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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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
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 413.89 | Molecular Weight (Monoisotopic): 413.1531 | AlogP: 3.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.21 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.61 | CX Basic pKa: 7.65 | CX LogP: 4.28 | CX LogD: 3.84 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: -1.97 |
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):