| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1094496
Max Phase: Preclinical
Molecular Formula: C23H18O2
Molecular Weight: 326.39
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): NSC-37214
Synonyms from Alternative Forms(1):
Canonical SMILES: Oc1cc(C(c2ccccc2)c2ccccc2)c2ccccc2c1O
Standard InChI: InChI=1S/C23H18O2/c24-21-15-20(18-13-7-8-14-19(18)23(21)25)22(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-15,22,24-25H
Standard InChI Key: XVDBIBLYJRSWST-UHFFFAOYSA-N
Associated Targets(non-human)
N1L N1L (50 Activities)
rmlD dTDP-4-dehydrorhamnose reductase (49 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 326.39 | Molecular Weight (Monoisotopic): 326.1307 | AlogP: 5.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.03 | CX Basic pKa: | CX LogP: 5.87 | CX LogD: 5.86 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.39 | Np Likeness Score: 0.40 |
References
| 1. Cheltsov AV, Aoyagi M, Aleshin A, Yu EC, Gilliland T, Zhai D, Bobkov AA, Reed JC, Liddington RC, Abagyan R.. (2010) Vaccinia virus virulence factor N1L is a novel promising target for antiviral therapeutic intervention., 53 (10): [PMID:20441222] [10.1021/jm901446n] |
| 2. Elam C, Lape M, Deye J, Zultowsky J, Stanton DT, Paula S.. (2011) Discovery of novel SERCA inhibitors by virtual screening of a large compound library., 46 (5): [PMID:21353727] [10.1016/j.ejmech.2011.01.069] |
| 3. 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] |
Source
Source(1):