ID: ALA3353075

Max Phase: Preclinical

Molecular Formula: C25H32N2O6

Molecular Weight: 456.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=O)OCCCN2CCCN(C(=O)c3ccccc3)CC2)cc(OC)c1OC

Standard InChI:  InChI=1S/C25H32N2O6/c1-30-21-17-20(18-22(31-2)23(21)32-3)25(29)33-16-8-12-26-11-7-13-27(15-14-26)24(28)19-9-5-4-6-10-19/h4-6,9-10,17-18H,7-8,11-16H2,1-3H3

Standard InChI Key:  UPLSSZAEUBFQTR-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: 456.54

Molecular Weight (Monoisotopic): 456.2260

AlogP: 3.11

#Rotatable Bonds: 9

Polar Surface Area: 77.54

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.07

CX LogP: 2.57

CX LogD: 1.82

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -0.91

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