NA

ID: ALA4865025

PubChem CID: 164624972

Max Phase: Preclinical

Molecular Formula: C36H40N6O6

Molecular Weight: 652.75

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CN1CCCNC(=O)c2cccc(c2)C(=O)NCCCN(C)CCCN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCC1)C4=O

Standard InChI: InChI=1S/C36H40N6O6/c1-39-16-4-14-37-31(43)23-8-3-9-24(22-23)32(44)38-15-5-17-40(2)19-7-21-42-35(47)27-12-10-25-29-26(11-13-28(30(27)29)36(42)48)34(46)41(33(25)45)20-6-18-39/h3,8-13,22H,4-7,14-21H2,1-2H3,(H,37,43)(H,38,44)

Standard InChI Key: KNBXCBSLLBALMI-UHFFFAOYSA-N

Molfile:

 
     RDKit          2D

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M  END

Associated Targets(Human)

TERT Tchem Telomerase reverse transcriptase (2428 Activities)

Discover Target: TERT

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

Ca9-22 (362 Activities)

Explore this target

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

quadruplex DNA (2700 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: 652.75	Molecular Weight (Monoisotopic): 652.3009	AlogP: 2.63	#Rotatable Bonds: ┄
Polar Surface Area: 139.44	Molecular Species: BASE	HBA: 8	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 12	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 9.61	CX LogP: 0.91	CX LogD: -2.90
Aromatic Rings: 3	Heavy Atoms: 48	QED Weighted: 0.35	Np Likeness Score: -0.20

References

1. Fukuda H, Sato S, Zou T, Higashi S, Takahashi O, Habu M, Sasaguri M, Tominaga K, Takenaka S, Takeuchi H.. (2021) Substituent effects of cyclic naphthalene diimide on G-quadruplex binding and the inhibition of cancer cell growth., 50 [PMID:34400300] [10.1016/j.bmcl.2021.128323]

NA

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source