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

ID: ALA4581063

PubChem CID: 155561697

Max Phase: Preclinical

Molecular Formula: C47H71N9O13

Molecular Weight: 970.13

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCCc1cc2c3c(c(NCCCn4cc(COCCOCCOCCO[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/C47H71N9O13/c1-51(2)13-7-11-30-25-32-38-37-33(44(62)55(45(63)36(30)37)17-9-14-52(3)4)26-34(39(38)46(64)56(43(32)61)18-10-15-53(5)6)48-12-8-16-54-27-31(49-50-54)29-67-22-21-65-19-20-66-23-24-68-47-42(60)41(59)40(58)35(28-57)69-47/h25-27,35,40-42,47-48,57-60H,7-24,28-29H2,1-6H3/t35-,40-,41+,42-,47-/m1/s1

Standard InChI Key:  RHWBLCGFYKHTHW-PTJFKCKBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4581063

   ---

Molecule Features

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: 970.13

Molecular Weight (Monoisotopic): 969.5171

AlogP: -0.11

#Rotatable Bonds: 30

Polar Surface Area: 254.29

Molecular Species: BASE

HBA: 20

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 22

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.21

CX Basic pKa: 9.84

CX LogP: -0.88

CX LogD: -6.73

Aromatic Rings: 3

Heavy Atoms: 69

QED Weighted: 0.04

Np Likeness Score: -0.16

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]

Source

Source(1):

• Scientific Literature