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SID14740459
ID: ALA1385977
Chembl Id: CHEMBL1385977
PubChem CID: 2839216
Max Phase: Preclinical
Molecular Formula: C9H13ClN2O
Molecular Weight: 164.21
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC1=CC2=NCC(O)CN2C=C1.Cl
Standard InChI: InChI=1S/C9H12N2O.ClH/c1-7-2-3-11-6-8(12)5-10-9(11)4-7;/h2-4,8,12H,5-6H2,1H3;1H
Standard InChI Key: WTPQZCOENRCBAB-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: 164.21 | Molecular Weight (Monoisotopic): 164.0950 | AlogP: 0.54 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 35.83 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.43 | CX LogP: -0.07 | CX LogD: -1.13 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.57 | Np Likeness Score: 0.69 |
References
| 1. PubChem BioAssay data set, |
