N,N-(((9,10-dioxo-9,10-dihydroanthracene-2,6-diyl)bis(azanediyl))bis(2-oxoethane-2,1-diyl))bis(N,N-dimethyl-3-(1-methyl-4-(1-methyl-4-(1-methyl-1H-pyrrole-2-carboxamido)-1Hpyrrole-2-carboxamido)-1H-pyrrole-2-carboxamido)propan-1-aminium)chloride

ID: ALA4780079

PubChem CID: 162663835

Max Phase: Preclinical

Molecular Formula: C58H68Cl2N14O9

Molecular Weight: 1105.27

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: Cn1cc(NC(=O)c2cccn2C)cc1C(=O)NCCC[N+](C)(C)CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)C[N+](C)(C)CCCNC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cccn5C)cn4C)cn3C)cc1C2=O.[Cl-].[Cl-]

Standard InChI: InChI=1S/C58H66N14O9.2ClH/c1-66-22-10-14-45(66)56(79)63-38-28-47(68(3)31-38)54(77)59-20-12-24-71(6,7)34-50(73)61-36-16-18-41-43(26-36)52(75)42-19-17-37(27-44(42)53(41)76)62-51(74)35-72(8,9)25-13-21-60-55(78)48-29-39(32-69(48)4)65-58(81)49-30-40(33-70(49)5)64-57(80)46-15-11-23-67(46)2;;/h10-11,14-19,22-23,26-33H,12-13,20-21,24-25,34-35H2,1-9H3,(H5-2,59,60,61,62,63,64,65,73,74,75,76,77,78,79,80,81);2*1H

Standard InChI Key: NYUKSNHKJQYHFN-UHFFFAOYSA-N

Molfile:

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M  CHG  4   1  -1   3   1  26   1  83  -1
M  END

Associated Targets(Human)

quadruplex DNA (2700 Activities)

Explore this target

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

HEK-293T (167025 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

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: 1105.27	Molecular Weight (Monoisotopic): 1104.5283	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Roy S,Ali A,Kamra M,Muniyappa K,Bhattacharya S. (2020) Specific stabilization of promoter G-Quadruplex DNA by 2,6-disubstituted amidoanthracene-9,10-dione based dimeric distamycin analogues and their selective cancer cell cytotoxicity., 195 [PMID:32302880] [10.1016/j.ejmech.2020.112202]

N,N-(((9,10-dioxo-9,10-dihydroanthracene-2,6-diyl)bis(azanediyl))bis(2-oxoethane-2,1-diyl))bis(N,N-dimethyl-3-(1-methyl-4-(1-methyl-4-(1-methyl-1H-pyrrole-2-carboxamido)-1Hpyrrole-2-carboxamido)-1H-pyrrole-2-carboxamido)propan-1-aminium)chloride

Names and Identifiers

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source