4beta-(E)-3-(4-Hydroxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)acrylamido podophyllotoxin

ID: ALA1813295

PubChem CID: 56664923

Max Phase: Preclinical

Molecular Formula: C40H38N2O14

Molecular Weight: 770.74

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc(/C(=C\c2ccc(O)c([N+](=O)[O-])c2)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)cc(OC)c1OC

Standard InChI: InChI=1S/C40H38N2O14/c1-48-30-11-20(12-31(49-2)37(30)52-5)22(9-19-7-8-27(43)26(10-19)42(46)47)39(44)41-36-24-16-29-28(55-18-56-29)15-23(24)34(35-25(36)17-54-40(35)45)21-13-32(50-3)38(53-6)33(14-21)51-4/h7-16,25,34-36,43H,17-18H2,1-6H3,(H,41,44)/b22-9+/t25-,34+,35-,36+/m0/s1

Standard InChI Key: YRHJTMJYBDEVGO-CCQXMUBFSA-N

Molfile:

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M  END

Associated Targets(Human)

ZR-75-1 (953 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MCF7 (126967 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

COLO 205 (50209 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HOP-62 (47048 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A2780 (11979 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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: 770.74	Molecular Weight (Monoisotopic): 770.2323	AlogP: 5.41	#Rotatable Bonds: 12
Polar Surface Area: 192.61	Molecular Species: NEUTRAL	HBA: 14	HBD: 2
#RO5 Violations: 3	HBA (Lipinski): 16	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 6.68	CX Basic pKa: ┄	CX LogP: 4.53	CX LogD: 3.75
Aromatic Rings: 4	Heavy Atoms: 56	QED Weighted: 0.06	Np Likeness Score: 0.57

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-(4-Hydroxy-3-nitrophenyl)-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