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ID: ALA4102894
Max Phase: Preclinical
Molecular Formula: C21H21Cl2NO2
Molecular Weight: 390.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCn1c2ccc(C(=O)CCl)cc2c2cc(C(=O)CCl)ccc21
Standard InChI: InChI=1S/C21H21Cl2NO2/c1-2-3-4-9-24-18-7-5-14(20(25)12-22)10-16(18)17-11-15(21(26)13-23)6-8-19(17)24/h5-8,10-11H,2-4,9,12-13H2,1H3
Standard InChI Key: OJHBGQUXXXKRQP-UHFFFAOYSA-N
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 390.31 | Molecular Weight (Monoisotopic): 389.0949 | AlogP: 5.83 | #Rotatable Bonds: 8 |
| Polar Surface Area: 39.07 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.27 | CX LogD: 5.27 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.28 | Np Likeness Score: -0.53 |
