ID: ALA3903186
Chembl Id: CHEMBL3903186
PubChem CID: 58315714
Max Phase: Preclinical
Molecular Formula: C17H18ClN3O2
Molecular Weight: 331.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCc1ccc([C@@H]2CNCCO2)cc1)c1ccc(Cl)nc1
Standard InChI: InChI=1S/C17H18ClN3O2/c18-16-6-5-14(10-20-16)17(22)21-9-12-1-3-13(4-2-12)15-11-19-7-8-23-15/h1-6,10,15,19H,7-9,11H2,(H,21,22)/t15-/m0/s1
Standard InChI Key: SXFVPSRPNRHHPX-HNNXBMFYSA-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: 331.80 | Molecular Weight (Monoisotopic): 331.1088 | AlogP: 2.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.25 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.75 | CX Basic pKa: 8.12 | CX LogP: 1.78 | CX LogD: 0.98 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: -1.20 |
| 1. (2016) Substituted benzamides, |
Source(1):
