ID: ALA4796960

Max Phase: Preclinical

Molecular Formula: C20H19ClN4O3

Molecular Weight: 398.85

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccccc1-c1noc([C@@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)n1

Standard InChI:  InChI=1S/C20H19ClN4O3/c1-27-17-7-3-2-5-15(17)18-23-19(28-24-18)16-6-4-12-25(16)20(26)22-14-10-8-13(21)9-11-14/h2-3,5,7-11,16H,4,6,12H2,1H3,(H,22,26)/t16-/m0/s1

Standard InChI Key:  LCJJZXXMRZKUSD-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: 398.85

Molecular Weight (Monoisotopic): 398.1146

AlogP: 4.77

#Rotatable Bonds: 4

Polar Surface Area: 80.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.31

CX Basic pKa:

CX LogP: 4.49

CX LogD: 4.49

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: -1.83

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