ID: ALA2148024
Chembl Id: CHEMBL2148024
PubChem CID: 22692944
Max Phase: Preclinical
Molecular Formula: C16H14ClN3O3
Molecular Weight: 331.76
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc2nc(Cl)nc(Nc3cccc(O)c3)c2cc1OC
Standard InChI: InChI=1S/C16H14ClN3O3/c1-22-13-7-11-12(8-14(13)23-2)19-16(17)20-15(11)18-9-4-3-5-10(21)6-9/h3-8,21H,1-2H3,(H,18,19,20)
Standard InChI Key: UQUHGZUQOFUKRL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 331.76 | Molecular Weight (Monoisotopic): 331.0724 | AlogP: 3.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.50 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.67 | CX Basic pKa: 2.23 | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.71 | Np Likeness Score: -0.63 |
| 1. Chen KF, Pao KC, Su JC, Chou YC, Liu CY, Chen HJ, Huang JW, Kim I, Shiau CW.. (2012) Development of erlotinib derivatives as CIP2A-ablating agents independent of EGFR activity., 20 (20): [PMID:22980218] [10.1016/j.bmc.2012.08.039] |
Source(1):
