ID: ALA3736159
Chembl Id: CHEMBL3736159
PubChem CID: 71740431
Max Phase: Preclinical
Molecular Formula: C18H18O3
Molecular Weight: 282.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc2c(c1)Oc1cc(O)ccc1C2C1CCCC1
Standard InChI: InChI=1S/C18H18O3/c19-12-5-7-14-16(9-12)21-17-10-13(20)6-8-15(17)18(14)11-3-1-2-4-11/h5-11,18-20H,1-4H2
Standard InChI Key: NCBITTLTUMMJDO-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: 282.34 | Molecular Weight (Monoisotopic): 282.1256 | AlogP: 4.53 | #Rotatable Bonds: 1 |
| 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: 8.93 | CX Basic pKa: ┄ | CX LogP: 4.43 | CX LogD: 4.42 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.81 | Np Likeness Score: 0.73 |
| 1. Jin J, Cui J, Chaudhary AS, Hsieh YH, Damera K, Zhang H, Yang H, Wang B, Tai PC.. (2015) Evaluation of small molecule SecA inhibitors against methicillin-resistant Staphylococcus aureus., 23 (21): [PMID:26432604] [10.1016/j.bmc.2015.09.027] |
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