ID: ALA47966
Chembl Id: CHEMBL47966
PubChem CID: 135469322
Max Phase: Preclinical
Molecular Formula: C12H10N2O3
Molecular Weight: 230.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc(/N=N/c2ccc(O)cc2O)cc1
Standard InChI: InChI=1S/C12H10N2O3/c15-9-3-1-8(2-4-9)13-14-11-6-5-10(16)7-12(11)17/h1-7,15-17H/b14-13+
Standard InChI Key: GRIWQSXMCRBQMQ-BUHFOSPRSA-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: 230.22 | Molecular Weight (Monoisotopic): 230.0691 | AlogP: 3.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 85.41 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.67 | CX Basic pKa: 0.39 | CX LogP: 3.47 | CX LogD: 3.26 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.69 | Np Likeness Score: -0.13 |
| 1. Stevens MF, McCall CJ, Lelieveld P, Alexander P, Richter A, Davies DE.. (1994) Structural studies on bioactive compounds. 23. Synthesis of polyhydroxylated 2-phenylbenzothiazoles and a comparison of their cytotoxicities and pharmacological properties with genistein and quercetin., 37 (11): [PMID:8201603] [10.1021/jm00037a020] |
| 2. Liao ZQ, Dong C, Carlson KE, Srinivasan S, Nwachukwu JC, Chesnut RW, Sharma A, Nettles KW, Katzenellenbogen JA, Zhou HB.. (2014) Triaryl-substituted Schiff bases are high-affinity subtype-selective ligands for the estrogen receptor., 57 (8): [PMID:24708493] [10.1021/jm500268j] |
| 3. Sahoo J, Sahoo CR, Nandini Sarangi PK, Prusty SK, Padhy RN, Paidesetty SK.. (2020) Molecules with versatile biological activities bearing antipyrinyl nucleus as pharmacophore., 186 [PMID:31791644] [10.1016/j.ejmech.2019.111911] |
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