ID: ALA1939837
Chembl Id: CHEMBL1939837
Cas Number: 101787-90-0
PubChem CID: 233716
Max Phase: Preclinical
Molecular Formula: C18H22O3
Molecular Weight: 286.37
Molecule Type: Small molecule
Associated Items:
Synonyms: NSC-32653 | NSC-32653|4-[4-(4-hydroxyphenyl)hexan-3-yl]benzene-1,2-diol|82382-19-2|1,2-Benzenediol, 4-(1-ethyl-2-(4-hydroxyphenyl)butyl)-, (R*,S*)-|4-(4-(4-Hydroxyphenyl)hexan-3-yl)benzene-1,2-diol|CHEMBL1939837|SCHEMBL13606227|NSC32653|101787-90-0
Canonical SMILES: CCC(c1ccc(O)cc1)C(CC)c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C18H22O3/c1-3-15(12-5-8-14(19)9-6-12)16(4-2)13-7-10-17(20)18(21)11-13/h5-11,15-16,19-21H,3-4H2,1-2H3
Standard InChI Key: KWYPVFQNTRXTSH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 286.37 | Molecular Weight (Monoisotopic): 286.1569 | AlogP: 4.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.39 | CX Basic pKa: ┄ | CX LogP: 5.06 | CX LogD: 5.06 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.71 | Np Likeness Score: 0.66 |
| 1. Wang Y, Hess TN, Jones V, Zhou JZ, McNeil MR, Andrew McCammon J.. (2011) Novel inhibitors of Mycobacterium tuberculosis dTDP-6-deoxy-L-lyxo-4-hexulose reductase (RmlD) identified by virtual screening., 21 (23): [PMID:22014548] [10.1016/j.bmcl.2011.09.094] |
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