ID: ALA3902074
Chembl Id: CHEMBL3902074
PubChem CID: 58315802
Max Phase: Preclinical
Molecular Formula: C18H19ClN2O2
Molecular Weight: 330.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCc1ccc([C@@H]2CNCCO2)cc1)c1cccc(Cl)c1
Standard InChI: InChI=1S/C18H19ClN2O2/c19-16-3-1-2-15(10-16)18(22)21-11-13-4-6-14(7-5-13)17-12-20-8-9-23-17/h1-7,10,17,20H,8-9,11-12H2,(H,21,22)/t17-/m0/s1
Standard InChI Key: FCVFLKLHSWPDHN-KRWDZBQOSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 330.82 | Molecular Weight (Monoisotopic): 330.1135 | AlogP: 2.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.36 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.12 | CX LogP: 2.78 | CX LogD: 1.98 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.91 | Np Likeness Score: -1.12 |
| 1. (2016) Substituted benzamides, |
Source(1):
