ID: ALA89020

Max Phase: Preclinical

Molecular Formula: C22H19ClN4O

Molecular Weight: 390.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc2c(Nc3ccc(N4CCOCC4)c4ccncc34)ccnc2c1

Standard InChI:  InChI=1S/C22H19ClN4O/c23-15-1-2-17-20(6-8-25-21(17)13-15)26-19-3-4-22(27-9-11-28-12-10-27)16-5-7-24-14-18(16)19/h1-8,13-14H,9-12H2,(H,25,26)

Standard InChI Key:  BDXFLCKZJSQGAG-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: 390.87

Molecular Weight (Monoisotopic): 390.1247

AlogP: 5.02

#Rotatable Bonds: 3

Polar Surface Area: 50.28

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.92

CX LogP: 3.84

CX LogD: 3.72

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -1.39

References

1. Srivastava SK, Chauhan P, Agarwal S, Bhaduri A, Singh S, Fatma N, Chatterjee R, Bose C, Srivastava V.  (1996)  Syntheses and antifilarial profile of 5-amino and 5,8-diamino-isoquinoline derivatives: A new class of antifilarial agents,  6  (22): [10.1016/S0960-894X(96)00458-1]

Source

Source(1):

• Scientific Literature