ID: ALA4546087
Chembl Id: CHEMBL4546087
PubChem CID: 155553413
Max Phase: Preclinical
Molecular Formula: C19H18ClN3O
Molecular Weight: 339.83
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N=C(CCl)NCC#CC(=O)NCc1cccc(-c2ccccc2)c1
Standard InChI: InChI=1S/C19H18ClN3O/c20-13-18(21)22-11-5-10-19(24)23-14-15-6-4-9-17(12-15)16-7-2-1-3-8-16/h1-4,6-9,12H,11,13-14H2,(H2,21,22)(H,23,24)
Standard InChI Key: TVWVXTPUYKCYDY-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 339.83 | Molecular Weight (Monoisotopic): 339.1138 | AlogP: 2.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.98 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.31 | CX LogP: 2.90 | CX LogD: 1.95 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.34 | Np Likeness Score: -0.48 |
| 1. Jamali H, Khan HA, Tjin CC, Ellman JA.. (2016) Cellular Activity of New Small Molecule Protein Arginine Deiminase 3 (PAD3) Inhibitors., 7 (9): [PMID:27660689] [10.1021/acsmedchemlett.6b00215] |
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