| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2016997
Max Phase: Preclinical
Molecular Formula: C19H21N3O2S
Molecular Weight: 355.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cc(-c2cc3c(s2)C2(CCCCC2)CNC3=O)ccn1
Standard InChI: InChI=1S/C19H21N3O2S/c1-20-18(24)14-9-12(5-8-21-14)15-10-13-16(25-15)19(11-22-17(13)23)6-3-2-4-7-19/h5,8-10H,2-4,6-7,11H2,1H3,(H,20,24)(H,22,23)
Standard InChI Key: YINWCSNCKOMNBT-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: 355.46 | Molecular Weight (Monoisotopic): 355.1354 | AlogP: 3.12 | #Rotatable Bonds: 2 |
| Polar Surface Area: 71.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.34 | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: -0.55 |
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):