ID: ALA3353073

Max Phase: Preclinical

Molecular Formula: C32H46N2O10

Molecular Weight: 618.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=O)OCCCN2CCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)C(C)(C)C2)cc(OC)c1OC

Standard InChI:  InChI=1S/C32H46N2O10/c1-32(2)21-33(11-9-15-43-30(35)22-17-24(37-3)28(41-7)25(18-22)38-4)13-14-34(32)12-10-16-44-31(36)23-19-26(39-5)29(42-8)27(20-23)40-6/h17-20H,9-16,21H2,1-8H3

Standard InChI Key:  LQGBVWMDQMRYQW-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: 16

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: 8.72

CX LogP: 3.52

CX LogD: 2.18

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.20

Np Likeness Score: -0.21

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