ID: ALA477467
Chembl Id: CHEMBL477467
PubChem CID: 44307528
Max Phase: Preclinical
Molecular Formula: C14H19Cl2N3O2
Molecular Weight: 259.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CC(=O)[C@@H](N)Cc2c[nH]cn2)cc1.Cl.Cl
Standard InChI: InChI=1S/C14H17N3O2.2ClH/c1-19-12-4-2-10(3-5-12)6-14(18)13(15)7-11-8-16-9-17-11;;/h2-5,8-9,13H,6-7,15H2,1H3,(H,16,17);2*1H/t13-;;/m0../s1
Standard InChI Key: DKJJRCUVPIGTNL-GXKRWWSZSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 259.31 | Molecular Weight (Monoisotopic): 259.1321 | AlogP: 1.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.09 | CX Basic pKa: 7.54 | CX LogP: 1.00 | CX LogD: 0.61 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.81 | Np Likeness Score: -0.19 |
| 1. Abdo MR, Joseph P, Boigegrain RA, Liautard JP, Montero JL, Köhler S, Winum JY.. (2007) Brucella suis histidinol dehydrogenase: synthesis and inhibition studies of a series of substituted benzylic ketones derived from histidine., 15 (13): [PMID:17481905] [10.1016/j.bmc.2007.04.027] |
| 2. Joseph P, Abdo MR, Boigegrain RA, Montero JL, Winum JY, Köhler S.. (2007) Targeting of the Brucella suis virulence factor histidinol dehydrogenase by histidinol analogues results in inhibition of intramacrophagic multiplication of the pathogen., 51 (10): [PMID:17698620] [10.1128/aac.00572-07] |
| 3. Dancer JE, Ford MJ, Hamilton K, Kilkelly M, Lindell SD, O'Mahony MJ, Saville-Stones EA. (1996) Synthesis of potent inhibitors of histidinol dehydrogenase, 6 (17): [10.1016/0960-894X(96)00384-8] |
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