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(Z)-2-(2-(2-Isopropoxy-6-methoxy-3-(3,4,5-trimethoxystyryl)-phenoxy)propan-2-yl)-5-nitrothiophene ID: ALA4635992
Chembl Id: CHEMBL4635992
PubChem CID: 156013652
Max Phase: Preclinical
Molecular Formula: C28H33NO8S
Molecular Weight: 543.64
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(/C=C\c2ccc(OC)c(OC(C)(C)c3ccc([N+](=O)[O-])s3)c2OC(C)C)cc(OC)c1OC
Standard InChI: InChI=1S/C28H33NO8S/c1-17(2)36-25-19(10-9-18-15-21(33-6)26(35-8)22(16-18)34-7)11-12-20(32-5)27(25)37-28(3,4)23-13-14-24(38-23)29(30)31/h9-17H,1-8H3/b10-9-
Standard InChI Key: NYNVVRWALCFPJK-KTKRTIGZSA-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: 543.64Molecular Weight (Monoisotopic): 543.1927AlogP: 6.96#Rotatable Bonds: 12Polar Surface Area: 98.52Molecular Species: NEUTRALHBA: 9HBD: ┄#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): ┄#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 6.58CX LogD: 6.58Aromatic Rings: 3Heavy Atoms: 38QED Weighted: 0.14Np Likeness Score: -0.35
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 ]