ID: ALA2397130

Max Phase: Preclinical

Molecular Formula: C23H26N2O3

Molecular Weight: 378.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(cc1OC)CN(CCCOc1ccc3ccccc3n1)CC2

Standard InChI:  InChI=1S/C23H26N2O3/c1-26-21-14-18-10-12-25(16-19(18)15-22(21)27-2)11-5-13-28-23-9-8-17-6-3-4-7-20(17)24-23/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3

Standard InChI Key:  BYXULUOFYVLWSA-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: 378.47

Molecular Weight (Monoisotopic): 378.1943

AlogP: 4.08

#Rotatable Bonds: 7

Polar Surface Area: 43.82

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.19

CX LogP: 4.10

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -0.98

References

1. Contino M, Zinzi L, Cantore M, Perrone MG, Leopoldo M, Berardi F, Perrone R, Colabufo NA..  (2013)  Activity-lipophilicity relationship studies on P-gp ligands designed as simplified tariquidar bulky fragments.,  23  (13): [PMID:23726026] [10.1016/j.bmcl.2013.05.019]

Source

Source(1):

• Scientific Literature