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ID: ALA5283843
Max Phase: Preclinical
Molecular Formula: C28H28FN5O2
Molecular Weight: 485.56
Associated Items:
Representations
Canonical SMILES: CN(C)CCNC(=O)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1
Standard InChI: InChI=1S/C28H28FN5O2/c1-34(2)17-16-30-27(35)21-8-11-23(12-9-21)32-28-31-15-14-25(33-28)24-13-10-22(29)18-26(24)36-19-20-6-4-3-5-7-20/h3-15,18H,16-17,19H2,1-2H3,(H,30,35)(H,31,32,33)
Standard InChI Key: LCXZICIILKXCSS-UHFFFAOYSA-N
Associated Targets(Human)
A549 (127892 Activities)
NCI-H1975 (4994 Activities)
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A-431 (6446 Activities)
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PANC-1 (6144 Activities)
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HCT-116 (91556 Activities)
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L02 (4864 Activities)
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CCNT1 Tchem CDK9/cyclin T1 (2643 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2/cyclin A (2220 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 485.56 | Molecular Weight (Monoisotopic): 485.2227 | AlogP: 4.90 | #Rotatable Bonds: 10 |
| Polar Surface Area: 79.38 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.48 | CX Basic pKa: 8.51 | CX LogP: 5.00 | CX LogD: 3.86 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: -1.48 |
References
| 1. Xu Z, Zhang B, Liu Z, Gou S.. (2022) Design, synthesis and anticancer evaluation of selective 2,4-disubstituted pyrimidine CDK9 inhibitors., 244 [PMID:36332552] [10.1016/j.ejmech.2022.114875] |
Source
Source(1):