ID: ALA2397133

Max Phase: Preclinical

Molecular Formula: C23H26N2O3

Molecular Weight: 378.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(cc1OC)CN(CCCOc1ccnc3ccccc13)CC2

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

Standard InChI Key:  AMQLFHNUPIHNQO-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: 8.22

CX LogP: 3.50

CX LogD: 2.61

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -0.72

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