ID: ALA2397134

Max Phase: Preclinical

Molecular Formula: C22H22N2O4

Molecular Weight: 378.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(cc1OC)CN(C(=O)COc1ccc3ccccc3n1)CC2

Standard InChI:  InChI=1S/C22H22N2O4/c1-26-19-11-16-9-10-24(13-17(16)12-20(19)27-2)22(25)14-28-21-8-7-15-5-3-4-6-18(15)23-21/h3-8,11-12H,9-10,13-14H2,1-2H3

Standard InChI Key:  NXJKXNYSWXPPHY-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: 378.43

Molecular Weight (Monoisotopic): 378.1580

AlogP: 3.22

#Rotatable Bonds: 5

Polar Surface Area: 60.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.23

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: -1.12

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