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

ID: ALA1813294

PubChem CID: 56664922

Max Phase: Preclinical

Molecular Formula: C41H40N2O14

Molecular Weight: 784.77

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(/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)cc1[N+](=O)[O-]

Standard InChI: InChI=1S/C41H40N2O14/c1-48-28-9-8-20(11-27(28)43(46)47)10-23(21-12-31(49-2)38(53-6)32(13-21)50-3)40(44)42-37-25-17-30-29(56-19-57-30)16-24(25)35(36-26(37)18-55-41(36)45)22-14-33(51-4)39(54-7)34(15-22)52-5/h8-17,26,35-37H,18-19H2,1-7H3,(H,42,44)/b23-10+/t26-,35+,36-,37+/m0/s1

Standard InChI Key: DZZKEKQTCPGPCE-ASUSNCLUSA-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

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: 784.77	Molecular Weight (Monoisotopic): 784.2480	AlogP: 5.72	#Rotatable Bonds: 13
Polar Surface Area: 181.61	Molecular Species: NEUTRAL	HBA: 14	HBD: 1
#RO5 Violations: 3	HBA (Lipinski): 16	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 3
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 4.67	CX LogD: 4.67
Aromatic Rings: 4	Heavy Atoms: 57	QED Weighted: 0.06	Np Likeness Score: 0.46

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-Methoxy-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