ID: ALA4797898

Max Phase: Preclinical

Molecular Formula: C19H16ClFN4O2

Molecular Weight: 386.81

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1ccc(Cl)cc1)N1CCC[C@H]1c1nc(-c2ccccc2F)no1

Standard InChI:  InChI=1S/C19H16ClFN4O2/c20-12-7-9-13(10-8-12)22-19(26)25-11-3-6-16(25)18-23-17(24-27-18)14-4-1-2-5-15(14)21/h1-2,4-5,7-10,16H,3,6,11H2,(H,22,26)/t16-/m0/s1

Standard InChI Key:  BAMMEYODNUTIDE-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: 386.81

Molecular Weight (Monoisotopic): 386.0946

AlogP: 4.90

#Rotatable Bonds: 3

Polar Surface Area: 71.26

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.31

CX Basic pKa:

CX LogP: 4.83

CX LogD: 4.83

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.69

Np Likeness Score: -2.21

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