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SID26727402
ID: ALA1400891
Chembl Id: CHEMBL1400891
Cas Number: 334974-31-1
PubChem CID: 2729517
Max Phase: Preclinical
Molecular Formula: C19H20ClN3
Molecular Weight: 325.84
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Clc1ccccc1CN1CCN(c2cccc3[nH]ccc23)CC1
Standard InChI: InChI=1S/C19H20ClN3/c20-17-5-2-1-4-15(17)14-22-10-12-23(13-11-22)19-7-3-6-18-16(19)8-9-21-18/h1-9,21H,10-14H2
Standard InChI Key: IKHUKLQDWXAECD-UHFFFAOYSA-N
Associated Targets(Human)
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 |
|---|
Calculated Properties
| Molecular Weight: 325.84 | Molecular Weight (Monoisotopic): 325.1346 | AlogP: 4.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 22.27 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.21 | CX LogP: 4.36 | CX LogD: 4.14 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -1.51 |
References
| 1. PubChem BioAssay data set, |
