| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2016861
Max Phase: Preclinical
Molecular Formula: C16H19N3OS
Molecular Weight: 301.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc(-c2cc3c(s2)C2(CCCCC2)CNC3=O)cn1
Standard InChI: InChI=1S/C16H19N3OS/c1-19-9-11(8-18-19)13-7-12-14(21-13)16(10-17-15(12)20)5-3-2-4-6-16/h7-9H,2-6,10H2,1H3,(H,17,20)
Standard InChI Key: PLHUMZIZHJTLEU-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: 301.42 | Molecular Weight (Monoisotopic): 301.1249 | AlogP: 3.09 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.70 | CX LogP: 2.69 | CX LogD: 2.69 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.88 | Np Likeness Score: -0.95 |
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):