ID: ALA4796504

Max Phase: Preclinical

Molecular Formula: C19H17ClN4O3

Molecular Weight: 384.82

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1ccc(Cl)cc1)N1CCC[C@H]1c1nc(-c2cccc(O)c2)no1

Standard InChI:  InChI=1S/C19H17ClN4O3/c20-13-6-8-14(9-7-13)21-19(26)24-10-2-5-16(24)18-22-17(23-27-18)12-3-1-4-15(25)11-12/h1,3-4,6-9,11,16,25H,2,5,10H2,(H,21,26)/t16-/m0/s1

Standard InChI Key:  ZJIWJAXDSVVRKZ-INIZCTEOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 384.82

Molecular Weight (Monoisotopic): 384.0989

AlogP: 4.46

#Rotatable Bonds: 3

Polar Surface Area: 91.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.32

CX Basic pKa:

CX LogP: 4.41

CX LogD: 4.40

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.69

Np Likeness Score: -1.75

References

1. Ruan B,Zhang Y,Tadesse S,Preston S,Taki AC,Jabbar A,Hofmann A,Jiao Y,Garcia-Bustos J,Harjani J,Le TG,Varghese S,Teguh S,Xie Y,Odiba J,Hu M,Gasser RB,Baell J.  (2020)  Synthesis and structure-activity relationship study of pyrrolidine-oxadiazoles as anthelmintics against Haemonchus contortus.,  190  [PMID:32018095] [10.1016/j.ejmech.2020.112100]

Source

Source(1):

• Scientific Literature