(2,5-Dimethoxy-1,4-phenylene)bis[2,1-ethynediyl[2-(dimethylamino)-4,1-phenylene]-2-propyne-3,1-diyl]-bis-beta-D-glucopyranoside

ID: ALA3770361

Chembl Id: CHEMBL3770361

PubChem CID: 127025393

Max Phase: Preclinical

Molecular Formula: C46H52N2O14

Molecular Weight: 856.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C#Cc2ccc(C#CCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2N(C)C)c(OC)cc1C#Cc1ccc(C#CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1N(C)C

Standard InChI:  InChI=1S/C46H52N2O14/c1-47(2)33-21-27(9-7-19-59-45-43(55)41(53)39(51)37(25-49)61-45)11-13-29(33)15-17-31-23-36(58-6)32(24-35(31)57-5)18-16-30-14-12-28(22-34(30)48(3)4)10-8-20-60-46-44(56)42(54)40(52)38(26-50)62-46/h11-14,21-24,37-46,49-56H,19-20,25-26H2,1-6H3/t37-,38-,39-,40-,41+,42+,43-,44-,45-,46-/m1/s1

Standard InChI Key:  IFVXSAYNMITJIP-BEDJMWONSA-N

Alternative Forms

1. Parent:

   

   ALA3770361

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 856.92

Molecular Weight (Monoisotopic): 856.3419

AlogP: -1.03

#Rotatable Bonds: 10

Polar Surface Area: 223.70

Molecular Species: NEUTRAL

HBA: 16

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.91

CX Basic pKa: 2.99

CX LogP: 1.99

CX LogD: 1.99

Aromatic Rings: 3

Heavy Atoms: 62

QED Weighted: 0.11

Np Likeness Score: 0.36

References

1. Deni E, Zamarrón A, Bonaccorsi P, Carmen Carreño M, Juarranz Á, Puntoriero F, Sciortino MT, Ribagorda M, Barattucci A..  (2016)  Glucose-functionalized amino-OPEs as biocompatible photosensitizers in PDT.,  111  [PMID:26854378] [10.1016/j.ejmech.2016.01.041]

Source

Source(1):

• Scientific Literature