NA

ID: ALA4874622

PubChem CID: 53350153

Max Phase: Preclinical

Molecular Formula: C41H34N2O12

Molecular Weight: 746.73

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: COC(=O)c1cccc2c1c(C(=O)C(=O)N[C@@H]1c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]31)OCO4)cn2C(=O)c1ccccc1

Standard InChI: InChI=1S/C41H34N2O12/c1-49-30-13-21(14-31(50-2)37(30)51-3)32-23-15-28-29(55-19-54-28)16-24(23)35(26-18-53-41(48)34(26)32)42-38(45)36(44)25-17-43(39(46)20-9-6-5-7-10-20)27-12-8-11-22(33(25)27)40(47)52-4/h5-17,26,32,34-35H,18-19H2,1-4H3,(H,42,45)/t26-,32+,34-,35+/m0/s1

Standard InChI Key: QMZYRCOPRGEFSE-QZXVGXRASA-N

Molfile:

 
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M  END

Associated Targets(Human)

K562 (73714 Activities)

Explore this target

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

K562/A02 (383 Activities)

Explore this target

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

HeLa (62764 Activities)

Explore this target

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

KB (17409 Activities)

Explore this target

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: Unknown	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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 746.73	Molecular Weight (Monoisotopic): 746.2112	AlogP: 4.85	#Rotatable Bonds: 9
Polar Surface Area: 166.92	Molecular Species: NEUTRAL	HBA: 13	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 14	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.35	CX Basic pKa: ┄	CX LogP: 4.32	CX LogD: 4.32
Aromatic Rings: 5	Heavy Atoms: 55	QED Weighted: 0.12	Np Likeness Score: 0.42

References

1. Xiao J, Gao M, Sun Z, Diao Q, Wang P, Gao F.. (2020) Recent advances of podophyllotoxin/epipodophyllotoxin hybrids in anticancer activity, mode of action, and structure-activity relationship: An update (2010-2020)., 208 [PMID:32992133] [10.1016/j.ejmech.2020.112830]
2. Jia Y, Wen X, Gong Y, Wang X.. (2020) Current scenario of indole derivatives with potential anti-drug-resistant cancer activity., 200 [PMID:32531682] [10.1016/j.ejmech.2020.112359]

NA

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source