4beta-[4'-(Biphenyl-4-sulphonamido)benzamide]podophyllotoxin

ID: ALA1958477

PubChem CID: 57395752

Max Phase: Preclinical

Molecular Formula: C41H36N2O10S

Molecular Weight: 748.81

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@@H]2c3cc4c(cc3[C@@H](NC(=O)c3ccc(NS(=O)(=O)c5ccc(-c6ccccc6)cc5)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

Standard InChI: InChI=1S/C41H36N2O10S/c1-48-34-17-26(18-35(49-2)39(34)50-3)36-29-19-32-33(53-22-52-32)20-30(29)38(31-21-51-41(45)37(31)36)42-40(44)25-9-13-27(14-10-25)43-54(46,47)28-15-11-24(12-16-28)23-7-5-4-6-8-23/h4-20,31,36-38,43H,21-22H2,1-3H3,(H,42,44)/t31-,36+,37-,38+/m0/s1

Standard InChI Key: STCHTUYXXAVZGY-AUUUEPFHSA-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

KB (17409 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

COLO 205 (50209 Activities)

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

A549 (127892 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

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: 748.81	Molecular Weight (Monoisotopic): 748.2091	AlogP: 6.31	#Rotatable Bonds: 10
Polar Surface Area: 147.72	Molecular Species: NEUTRAL	HBA: 10	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 12	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 7.64	CX Basic pKa: ┄	CX LogP: 5.32	CX LogD: 5.15
Aromatic Rings: 5	Heavy Atoms: 54	QED Weighted: 0.16	Np Likeness Score: 0.12

References

1. Kamal A, Suresh P, Ramaiah MJ, Mallareddy A, Imthiajali S, Pushpavalli SN, Lavanya A, Pal-Bhadra M.. (2012) Synthesis and biological evaluation of 4β-sulphonamido and 4β-[(4'-sulphonamido)benzamide]podophyllotoxins as DNA topoisomerase-IIα and apoptosis inducing agents., 20 (6): [PMID:22364746] [10.1016/j.bmc.2012.01.039]

4beta-[4'-(Biphenyl-4-sulphonamido)benzamide]podophyllotoxin

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source