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ID: ALA5274944
Max Phase: Preclinical
Molecular Formula: C26H23FN4O3
Molecular Weight: 458.49
Associated Items:
Representations
Canonical SMILES: O=C(NCCO)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1
Standard InChI: InChI=1S/C26H23FN4O3/c27-20-8-11-22(24(16-20)34-17-18-4-2-1-3-5-18)23-12-13-29-26(31-23)30-21-9-6-19(7-10-21)25(33)28-14-15-32/h1-13,16,32H,14-15,17H2,(H,28,33)(H,29,30,31)
Standard InChI Key: WVKUOEIKIARDIK-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: 458.49 | Molecular Weight (Monoisotopic): 458.1754 | AlogP: 4.33 | #Rotatable Bonds: 9 |
| Polar Surface Area: 96.37 | Molecular Species: NEUTRAL | 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: 1.58 | CX LogP: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.35 | Np Likeness Score: -1.26 |
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):