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ID: ALA5271583
Max Phase: Preclinical
Molecular Formula: C22H24FN5O2
Molecular Weight: 409.47
Associated Items:
Representations
Canonical SMILES: COc1cc(F)ccc1-c1ccnc(Nc2ccc(C(=O)NCCN(C)C)cc2)n1
Standard InChI: InChI=1S/C22H24FN5O2/c1-28(2)13-12-24-21(29)15-4-7-17(8-5-15)26-22-25-11-10-19(27-22)18-9-6-16(23)14-20(18)30-3/h4-11,14H,12-13H2,1-3H3,(H,24,29)(H,25,26,27)
Standard InChI Key: FRIIKUUDHMZSGB-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: 409.47 | Molecular Weight (Monoisotopic): 409.1914 | AlogP: 3.33 | #Rotatable Bonds: 8 |
| 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: 3.28 | CX LogD: 2.14 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.59 | Np Likeness Score: -1.60 |
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):