ID: ALA4796098

Max Phase: Preclinical

Molecular Formula: C19H17IN4O2

Molecular Weight: 460.27

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1ccc(I)cc1)N1CCC[C@H]1c1nc(-c2ccccc2)no1

Standard InChI:  InChI=1S/C19H17IN4O2/c20-14-8-10-15(11-9-14)21-19(25)24-12-4-7-16(24)18-22-17(23-26-18)13-5-2-1-3-6-13/h1-3,5-6,8-11,16H,4,7,12H2,(H,21,25)/t16-/m0/s1

Standard InChI Key:  AJDSIPDSNCJZEX-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: 460.27

Molecular Weight (Monoisotopic): 460.0396

AlogP: 4.71

#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: 13.29

CX Basic pKa:

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.58

Np Likeness Score: -2.17

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