ID: ALA20004
Chembl Id: CHEMBL20004
PubChem CID: 14810729
Max Phase: Preclinical
Molecular Formula: C18H12BrN3O3S
Molecular Weight: 430.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)Cc1nn(Cc2nc3ccc(Br)cc3s2)c(=O)c2ccccc12
Standard InChI: InChI=1S/C18H12BrN3O3S/c19-10-5-6-13-15(7-10)26-16(20-13)9-22-18(25)12-4-2-1-3-11(12)14(21-22)8-17(23)24/h1-7H,8-9H2,(H,23,24)
Standard InChI Key: IFJLHPSUTVVIOI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 430.28 | Molecular Weight (Monoisotopic): 428.9783 | AlogP: 3.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.08 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.99 | CX Basic pKa: 2.45 | CX LogP: 3.49 | CX LogD: 0.47 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: -1.83 |
| 1. Mylari BL, Larson ER, Beyer TA, Zembrowski WJ, Aldinger CE, Dee MF, Siegel TW, Singleton DH.. (1991) Novel, potent aldose reductase inhibitors: 3,4-dihydro-4-oxo-3-[[5-(trifluoromethyl)-2-benzothiazolyl] methyl]-1-phthalazineacetic acid (zopolrestat) and congeners., 34 (1): [PMID:1899452] [10.1021/jm00105a018] |
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