ID: ALA4106769
Chembl Id: CHEMBL4106769
PubChem CID: 58315732
Max Phase: Preclinical
Molecular Formula: C18H19ClN2O2
Molecular Weight: 330.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H]1CO[C@@H](c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CN1
Standard InChI: InChI=1S/C18H19ClN2O2/c1-12-11-23-17(10-20-12)13-5-7-16(8-6-13)21-18(22)14-3-2-4-15(19)9-14/h2-9,12,17,20H,10-11H2,1H3,(H,21,22)/t12-,17-/m1/s1
Standard InChI Key: ODDKKIURLFRFMA-SJKOYZFVSA-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: 3.64 | #Rotatable Bonds: 3 |
| 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: 8.20 | CX LogP: 3.49 | CX LogD: 2.62 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.90 | Np Likeness Score: -0.82 |
| 1. (2016) Substituted benzamides, |
Source(1):
