ID: ALA3353072

Max Phase: Preclinical

Molecular Formula: C34H50N2O10

Molecular Weight: 646.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=O)OCCCCN2CC(C)N(CCCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2C)cc(OC)c1OC

Standard InChI:  InChI=1S/C34H50N2O10/c1-23-21-36(14-10-12-16-46-34(38)26-19-29(41-5)32(44-8)30(20-26)42-6)24(2)22-35(23)13-9-11-15-45-33(37)25-17-27(39-3)31(43-7)28(18-25)40-4/h17-20,23-24H,9-16,21-22H2,1-8H3

Standard InChI Key:  SFVXRVCUUFTHRJ-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: 646.78

Molecular Weight (Monoisotopic): 646.3465

AlogP: 4.71

#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: 9.13

CX LogP: 4.69

CX LogD: 2.96

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.17

Np Likeness Score: -0.10

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