| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3604461
Max Phase: Preclinical
Molecular Formula: C22H31N3O3
Molecular Weight: 385.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(Nc1cc(N2CCOCC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C22H31N3O3/c1-15(22-12-16-8-17(13-22)10-18(9-16)14-22)23-20-11-19(2-3-21(20)25(26)27)24-4-6-28-7-5-24/h2-3,11,15-18,23H,4-10,12-14H2,1H3
Standard InChI Key: TXHBCNWBGGAEEL-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 2/cyclin A 2220 Activities
MDA-MB-231 73002 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 385.51 | Molecular Weight (Monoisotopic): 385.2365 | AlogP: 4.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.22 | CX LogP: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: -1.34 |
References
| 1. Sánchez-Martínez C, Gelbert LM, Lallena MJ, de Dios A.. (2015) Cyclin dependent kinase (CDK) inhibitors as anticancer drugs., 25 (17): [PMID:26115571] [10.1016/j.bmcl.2015.05.100] |
Source
Source(1):