| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA140589
Max Phase: Preclinical
Molecular Formula: C19H13N3O2
Molecular Weight: 315.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccn1)Nc1cccc2c1-c1ccccc1C2=O
Standard InChI: InChI=1S/C19H13N3O2/c23-18-13-7-2-1-6-12(13)17-14(18)8-5-9-15(17)21-19(24)22-16-10-3-4-11-20-16/h1-11H,(H2,20,21,22,24)
Standard InChI Key: XVVDNGPUSVDRAJ-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 4/cyclin D2 2 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 315.33 | Molecular Weight (Monoisotopic): 315.1008 | AlogP: 3.94 | #Rotatable Bonds: 2 |
| Polar Surface Area: 71.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.82 | CX Basic pKa: 3.84 | CX LogP: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.59 | Np Likeness Score: -0.91 |
References
| 1. Honma T, Hayashi K, Aoyama T, Hashimoto N, Machida T, Fukasawa K, Iwama T, Ikeura C, Ikuta M, Suzuki-Takahashi I, Iwasawa Y, Hayama T, Nishimura S, Morishima H.. (2001) Structure-based generation of a new class of potent Cdk4 inhibitors: new de novo design strategy and library design., 44 (26): [PMID:11741479] [10.1021/jm0103256] |
| 2. Schneider P, Schneider G.. (2016) De Novo Design at the Edge of Chaos., 59 (9): [PMID:26881908] [10.1021/acs.jmedchem.5b01849] |
Source
Source(1):