ID: ALA147060
Chembl Id: CHEMBL147060
Cas Number: 1965-09-9
PubChem CID: 16069
Product Number: S44157
Max Phase: Preclinical
Molecular Formula: C12H10O3
Molecular Weight: 202.21
Molecule Type: Small molecule
Associated Items:
Synonyms: Show More⌵
Canonical SMILES: Oc1ccc(Oc2ccc(O)cc2)cc1
Standard InChI: InChI=1S/C12H10O3/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H
Standard InChI Key: NZGQHKSLKRFZFL-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: 202.21 | Molecular Weight (Monoisotopic): 202.0630 | AlogP: 2.89 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.40 | CX Basic pKa: ┄ | CX LogP: 2.87 | CX LogD: 2.86 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.79 | Np Likeness Score: 0.15 |
| 1. Sivaraman S, Sullivan TJ, Johnson F, Novichenok P, Cui G, Simmerling C, Tonge PJ.. (2004) Inhibition of the bacterial enoyl reductase FabI by triclosan: a structure-reactivity analysis of FabI inhibition by triclosan analogues., 47 (3): [PMID:14736233] [10.1021/jm030182i] |
| 2. PubChem BioAssay data set, |
| 3. Chen SY, Geng CA, Ma YB, Huang XY, Yang XT, Su LH, He XF, Li TZ, Deng ZT, Gao Z, Zhang XM, Chen JJ.. (2019) Polybenzyls from Gastrodia elata, their agonistic effects on melatonin receptors and structure-activity relationships., 27 (15): [PMID:31204226] [10.1016/j.bmc.2019.06.008] |
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