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ID: ALA5282508
Max Phase: Preclinical
Molecular Formula: C18H23N7O3
Molecular Weight: 385.43
Associated Items:
Representations
Canonical SMILES: CCC(CO)Nc1nc(NCc2ccccn2)c2ncn(CC)c2c1[N+](=O)[O-]
Standard InChI: InChI=1S/C18H23N7O3/c1-3-12(10-26)22-18-16(25(27)28)15-14(21-11-24(15)4-2)17(23-18)20-9-13-7-5-6-8-19-13/h5-8,11-12,26H,3-4,9-10H2,1-2H3,(H2,20,22,23)
Standard InChI Key: LVUVYIJSNZCSIH-UHFFFAOYSA-N
Associated Targets(Human)
CDK2/Cyclin A2 2260 Activities
HL-60 67320 Activities
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A549 127892 Activities
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HCT-116 91556 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: 385.43 | Molecular Weight (Monoisotopic): 385.1862 | AlogP: 2.55 | #Rotatable Bonds: 9 |
| Polar Surface Area: 131.03 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.83 | CX Basic pKa: 6.05 | CX LogP: 2.18 | CX LogD: 2.17 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.38 | Np Likeness Score: -1.32 |
References
| 1. Marak BN, Dowarah J, Khiangte L, Singh VP.. (2020) A comprehensive insight on the recent development of Cyclic Dependent Kinase inhibitors as anticancer agents., 203 [PMID:32707525] [10.1016/j.ejmech.2020.112571] |
Source
Source(1):