ID: ALA1094498
Chembl Id: CHEMBL1094498
Cas Number: 5320-36-5
PubChem CID: 298141
Max Phase: Preclinical
Molecular Formula: C22H24O6
Molecular Weight: 384.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(-c2ccc3cc(OC)c(OC)c(OC)c3c2)cc(OC)c1OC
Standard InChI: InChI=1S/C22H24O6/c1-23-17-11-15(12-18(24-2)21(17)27-5)13-7-8-14-10-19(25-3)22(28-6)20(26-4)16(14)9-13/h7-12H,1-6H3
Standard InChI Key: HGKHSTXOENHPFT-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: 384.43 | Molecular Weight (Monoisotopic): 384.1573 | AlogP: 4.56 | #Rotatable Bonds: 7 |
| Polar Surface Area: 55.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.66 | CX LogD: 3.66 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: 0.27 |
| 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. PubChem BioAssay data set, |
Source(2):
