ID: ALA1939842
Chembl Id: CHEMBL1939842
Cas Number: 92569-29-4
PubChem CID: 245510
Max Phase: Preclinical
Molecular Formula: C18H22O2
Molecular Weight: 270.37
Molecule Type: Small molecule
Associated Items:
Synonyms: NSC-57537 | NSC-57537|92569-29-4|NSC57537|SCHEMBL5710087|CHEMBL1939842|DTXSID80288768|NS00004215
Canonical SMILES: CCC(CC)C(c1ccc(O)cc1)c1ccc(O)cc1
Standard InChI: InChI=1S/C18H22O2/c1-3-13(4-2)18(14-5-9-16(19)10-6-14)15-7-11-17(20)12-8-15/h5-13,18-20H,3-4H2,1-2H3
Standard InChI Key: AAPXEEHBELUIMJ-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: 270.37 | Molecular Weight (Monoisotopic): 270.1620 | AlogP: 4.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.79 | CX Basic pKa: ┄ | CX LogP: 5.37 | CX LogD: 5.36 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.83 | Np Likeness Score: 0.34 |
| 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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