ID: ALA3235655

Max Phase: Preclinical

Molecular Formula: C30H23Cl4N5O

Molecular Weight: 611.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(/N=C(\NCCNc2ccnc3cc(Cl)ccc23)Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)cc1

Standard InChI:  InChI=1S/C30H23Cl4N5O/c31-19-1-5-22(6-2-19)38-30(37-16-15-36-27-13-14-35-28-17-20(32)3-11-25(27)28)39-23-7-9-24(10-8-23)40-29-18-21(33)4-12-26(29)34/h1-14,17-18H,15-16H2,(H,35,36)(H2,37,38,39)

Standard InChI Key:  GMKDRTVEMGRQES-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: 611.36

Molecular Weight (Monoisotopic): 609.0657

AlogP: 9.44

#Rotatable Bonds: 8

Polar Surface Area: 70.57

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.73

CX LogP: 8.39

CX LogD: 7.80

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.09

Np Likeness Score: -1.31

References

1. Mishra A, Batchu H, Srivastava K, Singh P, Shukla PK, Batra S..  (2014)  Synthesis and evaluation of new diaryl ether and quinoline hybrids as potential antiplasmodial and antimicrobial agents.,  24  (7): [PMID:24630564] [10.1016/j.bmcl.2014.02.044]

Source

Source(1):

• Scientific Literature