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(Z)-3-Methoxy-2-(1-(5-nitrothiophen-2-yl)ethoxy)-6-(3,4,5-trimethoxystyryl)phenol ID: ALA4647612
Chembl Id: CHEMBL4647612
PubChem CID: 156021143
Max Phase: Preclinical
Molecular Formula: C24H25NO8S
Molecular Weight: 487.53
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(/C=C\c2ccc(OC)c(OC(C)c3ccc([N+](=O)[O-])s3)c2O)cc(OC)c1OC
Standard InChI: InChI=1S/C24H25NO8S/c1-14(20-10-11-21(34-20)25(27)28)33-24-17(29-2)9-8-16(22(24)26)7-6-15-12-18(30-3)23(32-5)19(13-15)31-4/h6-14,26H,1-5H3/b7-6-
Standard InChI Key: TZKMIJYOAVGVOK-SREVYHEPSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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
Calculated Properties Molecular Weight: 487.53Molecular Weight (Monoisotopic): 487.1301AlogP: 5.71#Rotatable Bonds: 10Polar Surface Area: 109.52Molecular Species: NEUTRALHBA: 9HBD: 1#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 9.76CX Basic pKa: ┄CX LogP: 5.38CX LogD: 5.38Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.22Np Likeness Score: -0.15
References 1. Winn BA, Devkota L, Kuch B, MacDonough MT, Strecker TE, Wang Y, Shi Z, Gerberich JL, Mondal D, Ramirez AJ, Hamel E, Chaplin DJ, Davis P, Mason RP, Trawick ML, Pinney KG.. (2020) Bioreductively Activatable Prodrug Conjugates of Combretastatin A-1 and Combretastatin A-4 as Anticancer Agents Targeted toward Tumor-Associated Hypoxia., 83 (4): [PMID:32196334 ] [10.1021/acs.jnatprod.9b00773 ]