2,4,7-tris(3-(dimethylamino)propyl)-9-(3-(4-(2-((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)ethyl)-1H-1,2,3-triazol-1-yl)propylamino)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone

ID: ALA4556617

PubChem CID: 155556793

Max Phase: Preclinical

Molecular Formula: C42H61N9O10

Molecular Weight: 852.00

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CN(C)CCCc1cc2c3c(c(NCCCn4cc(CCO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)nn4)cc4c3c1C(=O)N(CCCN(C)C)C4=O)C(=O)N(CCCN(C)C)C2=O

Standard InChI: InChI=1S/C42H61N9O10/c1-46(2)14-7-11-25-21-27-33-32-28(39(57)50(40(58)31(25)32)18-9-15-47(3)4)22-29(34(33)41(59)51(38(27)56)19-10-16-48(5)6)43-13-8-17-49-23-26(44-45-49)12-20-60-42-37(55)36(54)35(53)30(24-52)61-42/h21-23,30,35-37,42-43,52-55H,7-20,24H2,1-6H3/t30-,35-,36+,37+,42+/m1/s1

Standard InChI Key: QUJDHBRHNGCQAC-XTVAOUPESA-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: 852.00	Molecular Weight (Monoisotopic): 851.4541	AlogP: -0.12	#Rotatable Bonds: 22
Polar Surface Area: 226.60	Molecular Species: BASE	HBA: 17	HBD: 5
#RO5 Violations: 2	HBA (Lipinski): 19	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.21	CX Basic pKa: 9.84	CX LogP: -0.51	CX LogD: -6.36
Aromatic Rings: 3	Heavy Atoms: 61	QED Weighted: 0.07	Np Likeness Score: -0.04

References

1. Zuffo M, Stucchi A, Campos-Salinas J, Cabello-Donayre M, Martínez-García M, Belmonte-Reche E, Pérez-Victoria JM, Mergny JL, Freccero M, Morales JC, Doria F.. (2019) Carbohydrate-naphthalene diimide conjugates as potential antiparasitic drugs: Synthesis, evaluation and structure-activity studies., 163 [PMID:30503943] [10.1016/j.ejmech.2018.11.043]

2,4,7-tris(3-(dimethylamino)propyl)-9-(3-(4-(2-((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)ethyl)-1H-1,2,3-triazol-1-yl)propylamino)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source