| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA214894
Max Phase: Preclinical
Molecular Formula: C28H34ClN5O5
Molecular Weight: 556.06
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCCO5)ncnc3c2)CC1
Standard InChI: InChI=1S/C28H34ClN5O5/c1-33-6-8-34(9-7-33)10-13-36-20-16-22-25(24(17-20)39-19-4-11-35-12-5-19)28(31-18-30-22)32-26-21(29)2-3-23-27(26)38-15-14-37-23/h2-3,16-19H,4-15H2,1H3,(H,30,31,32)
Standard InChI Key: IOXLERDREGOQSP-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase SRC 10310 Activities
VEGF-receptor 2 and tyrosine-protein kinase SRC 25 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 556.06 | Molecular Weight (Monoisotopic): 555.2248 | AlogP: 3.98 | #Rotatable Bonds: 8 |
| Polar Surface Area: 90.44 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.76 | CX Basic pKa: 7.79 | CX LogP: 3.09 | CX LogD: 2.55 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.44 | Np Likeness Score: -0.81 |
References
| 1. Hennequin LF, Allen J, Breed J, Curwen J, Fennell M, Green TP, Lambert-van der Brempt C, Morgentin R, Norman RA, Olivier A, Otterbein L, Plé PA, Warin N, Costello G.. (2006) N-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5- (tetrahydro-2H-pyran-4-yloxy)quinazolin-4-amine, a novel, highly selective, orally available, dual-specific c-Src/Abl kinase inhibitor., 49 (22): [PMID:17064066] [10.1021/jm060434q] |
Source
Source(1):