ID: ALA115195

Max Phase: Preclinical

Molecular Formula: C23H26N2O2

Molecular Weight: 362.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCC(=O)c1cnc2c(OC)cccc2c1Nc1ccccc1C

Standard InChI:  InChI=1S/C23H26N2O2/c1-4-5-6-13-20(26)18-15-24-23-17(11-9-14-21(23)27-3)22(18)25-19-12-8-7-10-16(19)2/h7-12,14-15H,4-6,13H2,1-3H3,(H,24,25)

Standard InChI Key:  BBRYCNFEODUCHO-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: 362.47

Molecular Weight (Monoisotopic): 362.1994

AlogP: 6.06

#Rotatable Bonds: 8

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.52

CX LogP: 6.82

CX LogD: 6.82

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.39

Np Likeness Score: -0.88

References

1. Ife RJ, Brown TH, Keeling DJ, Leach CA, Meeson ML, Parsons ME, Reavill DR, Theobald CJ, Wiggall KJ..  (1992)  Reversible inhibitors of the gastric (H+/K+)-ATPase. 3. 3-substituted-4-(phenylamino)quinolines.,  35  (18): [PMID:1326634] [10.1021/jm00096a018]

Source

Source(1):

• Scientific Literature