ID: ALA367728
Chembl Id: CHEMBL367728
PubChem CID: 11151251
Max Phase: Preclinical
Molecular Formula: C16H17ClN4O
Molecular Weight: 316.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccncc2)CC1
Standard InChI: InChI=1S/C16H17ClN4O/c17-13-1-3-14(4-2-13)19-16(22)21-11-9-20(10-12-21)15-5-7-18-8-6-15/h1-8H,9-12H2,(H,19,22)
Standard InChI Key: XWOBPSKJNFBNJL-UHFFFAOYSA-N
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| 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 |
| 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: 316.79 | Molecular Weight (Monoisotopic): 316.1091 | AlogP: 3.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.47 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.37 | CX Basic pKa: 8.70 | CX LogP: 2.45 | CX LogD: 1.61 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.93 | Np Likeness Score: -2.12 |
| 1. Swanson DM, Dubin AE, Shah C, Nasser N, Chang L, Dax SL, Jetter M, Breitenbucher JG, Liu C, Mazur C, Lord B, Gonzales L, Hoey K, Rizzolio M, Bogenstaetter M, Codd EE, Lee DH, Zhang SP, Chaplan SR, Carruthers NI.. (2005) Identification and biological evaluation of 4-(3-trifluoromethylpyridin-2-yl)piperazine-1-carboxylic acid (5-trifluoromethylpyridin-2-yl)amide, a high affinity TRPV1 (VR1) vanilloid receptor antagonist., 48 (6): [PMID:15771431] [10.1021/jm0495071] |
| 2. Anglin J, Zavareh RB, Sander PN, Haldar D, Mullarky E, Cantley LC, Kimmelman AC, Lyssiotis CA, Lairson LL.. (2018) Discovery and optimization of aspartate aminotransferase 1 inhibitors to target redox balance in pancreatic ductal adenocarcinoma., 28 (16): [PMID:29731362] [10.1016/j.bmcl.2018.04.061] |
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