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ID: ALA5290593
Max Phase: Preclinical
Molecular Formula: C26H22F2N4O2
Molecular Weight: 460.48
Associated Items:
Representations
Canonical SMILES: O=C(NCCF)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1
Standard InChI: InChI=1S/C26H22F2N4O2/c27-13-15-29-25(33)19-6-9-21(10-7-19)31-26-30-14-12-23(32-26)22-11-8-20(28)16-24(22)34-17-18-4-2-1-3-5-18/h1-12,14,16H,13,15,17H2,(H,29,33)(H,30,31,32)
Standard InChI Key: RZRMJNQFBGTNOG-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H1975 (4994 Activities)
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: 460.48 | Molecular Weight (Monoisotopic): 460.1711 | AlogP: 5.30 | #Rotatable Bonds: 9 |
| Polar Surface Area: 76.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.48 | CX Basic pKa: 1.58 | CX LogP: 5.19 | CX LogD: 5.19 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.35 | Np Likeness Score: -1.35 |
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):