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ID: ALA5289277
Max Phase: Preclinical
Molecular Formula: C28H26FN5O2
Molecular Weight: 483.55
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1)N1CCNCC1
Standard InChI: InChI=1S/C28H26FN5O2/c29-22-8-11-24(26(18-22)36-19-20-4-2-1-3-5-20)25-12-13-31-28(33-25)32-23-9-6-21(7-10-23)27(35)34-16-14-30-15-17-34/h1-13,18,30H,14-17,19H2,(H,31,32,33)
Standard InChI Key: JDADBDUYFQBXAX-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: 483.55 | Molecular Weight (Monoisotopic): 483.2071 | AlogP: 4.65 | #Rotatable Bonds: 7 |
| Polar Surface Area: 79.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.46 | CX Basic pKa: 7.82 | CX LogP: 4.67 | CX LogD: 4.11 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.40 | Np Likeness Score: -1.41 |
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):