ID: ALA3353074

Max Phase: Preclinical

Molecular Formula: C30H42N2O10

Molecular Weight: 590.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=O)OCCCN2CCCN(CCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC

Standard InChI:  InChI=1S/C30H42N2O10/c1-35-23-17-21(18-24(36-2)27(23)39-5)29(33)41-15-8-11-31-9-7-10-32(13-12-31)14-16-42-30(34)22-19-25(37-3)28(40-6)26(20-22)38-4/h17-20H,7-16H2,1-6H3

Standard InChI Key:  KBNCGWVIKQLCHR-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: 590.67

Molecular Weight (Monoisotopic): 590.2839

AlogP: 3.15

#Rotatable Bonds: 15

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: 8.75

CX LogP: 2.82

CX LogD: 1.45

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.22

Np Likeness Score: -0.40

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