| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2016998
Max Phase: Preclinical
Molecular Formula: C20H22N2O2S
Molecular Weight: 354.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cccc(-c2cc3c(s2)C2(CCCCC2)CNC3=O)c1
Standard InChI: InChI=1S/C20H22N2O2S/c1-13(23)22-15-7-5-6-14(10-15)17-11-16-18(25-17)20(12-21-19(16)24)8-3-2-4-9-20/h5-7,10-11H,2-4,8-9,12H2,1H3,(H,21,24)(H,22,23)
Standard InChI Key: OTKLHQNJZBFUAF-UHFFFAOYSA-N
Associated Targets(Human)
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) 451 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: 354.48 | Molecular Weight (Monoisotopic): 354.1402 | AlogP: 4.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.84 | Np Likeness Score: -0.78 |
References
| 1. Lindvall M, McBride C, McKenna M, Gesner TG, Yabannavar A, Wong K, Lin S, Walter A, Shafer CM.. (2011) 3D Pharmacophore Model-Assisted Discovery of Novel CDC7 Inhibitors., 2 (10): [PMID:24900258] [10.1021/ml200029w] |
Source
Source(1):