4-(4-(morpholinomethyl)phenyl)-2,7-bis(3-morpholinopropyl)-9-((2-(pyrrolidin-1-yl)ethyl)amino)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone

ID: ALA4744095

PubChem CID: 155286878

Max Phase: Preclinical

Molecular Formula: C45H57N7O7

Molecular Weight: 807.99

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: O=C1c2cc(-c3ccc(CN4CCOCC4)cc3)c3c4c(cc(NCCN5CCCC5)c(c24)C(=O)N1CCCN1CCOCC1)C(=O)N(CCCN1CCOCC1)C3=O

Standard InChI: InChI=1S/C45H57N7O7/c53-42-35-29-34(33-7-5-32(6-8-33)31-50-21-27-59-28-22-50)40-38-36(43(54)51(44(40)55)14-3-12-48-17-23-57-24-18-48)30-37(46-9-16-47-10-1-2-11-47)41(39(35)38)45(56)52(42)15-4-13-49-19-25-58-26-20-49/h5-8,29-30,46H,1-4,9-28,31H2

Standard InChI Key: SDRSSKFOQMTNQE-UHFFFAOYSA-N

Molfile:

 
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M  END

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: 807.99	Molecular Weight (Monoisotopic): 807.4319	AlogP: 3.48	#Rotatable Bonds: 15
Polar Surface Area: 127.44	Molecular Species: BASE	HBA: 12	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 14	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 8.83	CX LogP: 2.49	CX LogD: 0.74
Aromatic Rings: 3	Heavy Atoms: 59	QED Weighted: 0.23	Np Likeness Score: -0.70

References

1. Ahmed AA,Angell R,Oxenford S,Worthington J,Williams N,Barton N,Fowler TG,O'Flynn DE,Sunose M,McConville M,Vo T,Wilson WD,Karim SA,Morton JP,Neidle S. (2020) Asymmetrically Substituted Quadruplex-Binding Naphthalene Diimide Showing Potent Activity in Pancreatic Cancer Models., 11 (8): [PMID:32832034] [10.1021/acsmedchemlett.0c00317]

4-(4-(morpholinomethyl)phenyl)-2,7-bis(3-morpholinopropyl)-9-((2-(pyrrolidin-1-yl)ethyl)amino)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source