ID: ALA3353077

Max Phase: Preclinical

Molecular Formula: C31H46N4O8

Molecular Weight: 602.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=O)NCCCN2CCCN(CCCNC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC

Standard InChI:  InChI=1S/C31H46N4O8/c1-38-24-18-22(19-25(39-2)28(24)42-5)30(36)32-10-7-12-34-14-9-15-35(17-16-34)13-8-11-33-31(37)23-20-26(40-3)29(43-6)27(21-23)41-4/h18-21H,7-17H2,1-6H3,(H,32,36)(H,33,37)

Standard InChI Key:  PJPAIMWSKBWYCJ-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: 602.73

Molecular Weight (Monoisotopic): 602.3316

AlogP: 2.69

#Rotatable Bonds: 16

Polar Surface Area: 120.06

Molecular Species: BASE

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.95

CX LogP: 1.02

CX LogD: -0.53

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.28

Np Likeness Score: -0.54

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