ID: ALA4461562
Chembl Id: CHEMBL4461562
PubChem CID: 155528540
Max Phase: Preclinical
Molecular Formula: C18H21ClN4O
Molecular Weight: 344.85
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N=C(CCl)NCCNC(=O)NCc1cccc(-c2ccccc2)c1
Standard InChI: InChI=1S/C18H21ClN4O/c19-12-17(20)21-9-10-22-18(24)23-13-14-5-4-8-16(11-14)15-6-2-1-3-7-15/h1-8,11H,9-10,12-13H2,(H2,20,21)(H2,22,23,24)
Standard InChI Key: NGLHWLJAOJUKDB-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: 344.85 | Molecular Weight (Monoisotopic): 344.1404 | AlogP: 2.96 | #Rotatable Bonds: 7 |
| Polar Surface Area: 77.01 | Molecular Species: BASE | HBA: 2 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.64 | CX LogP: 2.14 | CX LogD: 0.12 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.27 | Np Likeness Score: -0.86 |
| 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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