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ID: ALA5279313
Max Phase: Preclinical
Molecular Formula: C21H22FN5O2
Molecular Weight: 395.44
Associated Items:
Representations
Canonical SMILES: CNCCNC(=O)c1ccc(Nc2nccc(-c3ccc(F)cc3OC)n2)cc1
Standard InChI: InChI=1S/C21H22FN5O2/c1-23-11-12-24-20(28)14-3-6-16(7-4-14)26-21-25-10-9-18(27-21)17-8-5-15(22)13-19(17)29-2/h3-10,13,23H,11-12H2,1-2H3,(H,24,28)(H,25,26,27)
Standard InChI Key: WHHOMDRWFITYTB-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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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: 395.44 | Molecular Weight (Monoisotopic): 395.1758 | AlogP: 2.98 | #Rotatable Bonds: 8 |
| Polar Surface Area: 88.17 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.48 | CX Basic pKa: 9.58 | CX LogP: 2.90 | CX LogD: 0.75 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -1.21 |
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):