ID: ALA3353071

Max Phase: Preclinical

Molecular Formula: C32H46N2O10

Molecular Weight: 618.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=O)OCCCCN2CCN(CCCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC

Standard InChI:  InChI=1S/C32H46N2O10/c1-37-25-19-23(20-26(38-2)29(25)41-5)31(35)43-17-9-7-11-33-13-15-34(16-14-33)12-8-10-18-44-32(36)24-21-27(39-3)30(42-6)28(22-24)40-4/h19-22H,7-18H2,1-6H3

Standard InChI Key:  FIYNXCXTJKFSCB-UHFFFAOYSA-N

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

Properties

Molecular Weight: 618.72

Molecular Weight (Monoisotopic): 618.3152

AlogP: 3.93

#Rotatable Bonds: 18

Polar Surface Area: 114.46

Molecular Species: BASE

HBA: 12

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.55

CX LogP: 3.86

CX LogD: 2.68

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.18

Np Likeness Score: -0.24

References

1. Playa H, Lewis TA, Ting A, Suh BC, Muñoz B, Matuza R, Passer BJ, Schreiber SL, Buolamwini JK..  (2014)  Dilazep analogues for the study of equilibrative nucleoside transporters 1 and 2 (ENT1 and ENT2).,  24  (24): [PMID:25454272] [10.1016/j.bmcl.2014.10.026]

Source

Source(1):

• Scientific Literature