ID: ALA3287005
Chembl Id: CHEMBL3287005
PubChem CID: 90037203
Max Phase: Preclinical
Molecular Formula: C19H13Cl2N3O
Molecular Weight: 370.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c2n(c3c(-c4ccc(Cl)cc4Cl)cc(C#N)cc13)CCNC2=O
Standard InChI: InChI=1S/C19H13Cl2N3O/c1-10-14-6-11(9-22)7-15(13-3-2-12(20)8-16(13)21)18(14)24-5-4-23-19(25)17(10)24/h2-3,6-8H,4-5H2,1H3,(H,23,25)
Standard InChI Key: QTWZNPNPCPBHIW-UHFFFAOYSA-N
| 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: 370.24 | Molecular Weight (Monoisotopic): 369.0436 | AlogP: 4.54 | #Rotatable Bonds: 1 |
| Polar Surface Area: 57.82 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -1.05 |
| 1. Blass B.. (2014) Piperazion[1,2-A]indol-1-ones and [1,4]Diazepino[1,2-A]indol-1-ones., 5 (6): [PMID:24944731] [10.1021/ml500148y] |
Source(1):
