| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2016856
Max Phase: Preclinical
Molecular Formula: C16H18N2OS
Molecular Weight: 286.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCC2(CCCCC2)c2sc(-c3cn[nH]c3)cc21
Standard InChI: InChI=1S/C16H18N2OS/c19-13-4-7-16(5-2-1-3-6-16)15-12(13)8-14(20-15)11-9-17-18-10-11/h8-10H,1-7H2,(H,17,18)
Standard InChI Key: CXCJWJBYPDFYHB-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: 286.40 | Molecular Weight (Monoisotopic): 286.1140 | AlogP: 4.32 | #Rotatable Bonds: 1 |
| Polar Surface Area: 45.75 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.70 | CX Basic pKa: 2.16 | CX LogP: 3.60 | CX LogD: 3.60 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.85 | Np Likeness Score: -0.53 |
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):