| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA140972
Max Phase: Preclinical
Molecular Formula: C22H24ClN5O2S
Molecular Weight: 457.99
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2ncnc(N3CCN(/C(S)=N\Cc4ccc(Cl)cc4)CC3)c2cc1OC
Standard InChI: InChI=1S/C22H24ClN5O2S/c1-29-19-11-17-18(12-20(19)30-2)25-14-26-21(17)27-7-9-28(10-8-27)22(31)24-13-15-3-5-16(23)6-4-15/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,24,31)
Standard InChI Key: KVSCJEFMRSEDOZ-UHFFFAOYSA-N
Associated Targets(Human)
Platelet-derived growth factor receptor 507 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: 457.99 | Molecular Weight (Monoisotopic): 457.1339 | AlogP: 3.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.08 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.89 | CX Basic pKa: 13.61 | CX LogP: 5.23 | CX LogD: 5.22 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: -1.08 |
References
| 1. Matsuno K, Nakajima T, Ichimura M, Giese NA, Yu JC, Lokker NA, Ushiki J, Ide S, Oda S, Nomoto Y.. (2002) Potent and selective inhibitors of PDGF receptor phosphorylation. 2. Synthesis, structure activity relationship, improvement of aqueous solubility, and biological effects of 4-[4-(N-substituted (thio)carbamoyl)-1-piperazinyl]-6,7-dimethoxyquinazoline derivatives., 45 (20): [PMID:12238930] [10.1021/jm0201114] |
Source
Source(1):