4beta-(E)-3-(2-Fluoro-5-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acrylamido podophyllotoxin

ID: ALA1813292

PubChem CID: 56675242

Max Phase: Preclinical

Molecular Formula: C41H40FNO12

Molecular Weight: 757.76

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(F)c(/C=C(/C(=O)N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)c2cc(OC)c(OC)c(OC)c2)c1

Standard InChI: InChI=1S/C41H40FNO12/c1-46-23-8-9-28(42)21(10-23)11-24(20-12-31(47-2)38(51-6)32(13-20)48-3)40(44)43-37-26-17-30-29(54-19-55-30)16-25(26)35(36-27(37)18-53-41(36)45)22-14-33(49-4)39(52-7)34(15-22)50-5/h8-17,27,35-37H,18-19H2,1-7H3,(H,43,44)/b24-11+/t27-,35+,36-,37+/m0/s1

Standard InChI Key: CZGZJVXWNWOBIJ-WUUCANTBSA-N

Molfile:

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M  END

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

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

Calculated Properties

Molecular Weight: 757.76	Molecular Weight (Monoisotopic): 757.2535	AlogP: 5.95	#Rotatable Bonds: 12
Polar Surface Area: 138.47	Molecular Species: NEUTRAL	HBA: 12	HBD: 1
#RO5 Violations: 3	HBA (Lipinski): 13	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 3
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 4.87	CX LogD: 4.87
Aromatic Rings: 4	Heavy Atoms: 55	QED Weighted: 0.10	Np Likeness Score: 0.45

References

1. Kamal A, Suresh P, Janaki Ramaiah M, Mallareddy A, Kumar BA, Raju P, Vinay Gopal J, Pushpavalli SN, Lavanya A, Sarma P, Pal-Bhadra M.. (2011) Synthesis and biological evaluation of 4β-acrylamidopodophyllotoxin congeners as DNA damaging agents., 19 (15): [PMID:21737288] [10.1016/j.bmc.2011.06.017]

4beta-(E)-3-(2-Fluoro-5-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acrylamido podophyllotoxin

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source