(Z)-3-Methoxy-2-((5-nitrothiophen-2-yl)methoxy)-6-(3,4,5-trimethoxystyryl)phenyl 4-Methylbenzenesulfonate

ID: ALA4633501

Chembl Id: CHEMBL4633501

PubChem CID: 156010518

Max Phase: Preclinical

Molecular Formula: C30H29NO10S2

Molecular Weight: 627.69

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C\c2ccc(OC)c(OCc3ccc([N+](=O)[O-])s3)c2OS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C30H29NO10S2/c1-19-6-12-23(13-7-19)43(34,35)41-28-21(9-8-20-16-25(37-3)29(39-5)26(17-20)38-4)10-14-24(36-2)30(28)40-18-22-11-15-27(42-22)31(32)33/h6-17H,18H2,1-5H3/b9-8-

Standard InChI Key:  ANRKJPFWIATOLK-HJWRWDBZSA-N

Alternative Forms

  1. Parent:

    ALA4633501

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Associated Targets(Human)

A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Por NADPH--cytochrome P450 reductase (42 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 627.69Molecular Weight (Monoisotopic): 627.1233AlogP: 6.52#Rotatable Bonds: 13
Polar Surface Area: 132.66Molecular Species: NEUTRALHBA: 11HBD:
#RO5 Violations: 3HBA (Lipinski): 11HBD (Lipinski): #RO5 Violations (Lipinski): 3
CX Acidic pKa: CX Basic pKa: CX LogP: 7.00CX LogD: 7.00
Aromatic Rings: 4Heavy Atoms: 43QED Weighted: 0.07Np Likeness Score: -0.62

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]

Source