SID24836641

ID: ALA1546205

Chembl Id: CHEMBL1546205

PubChem CID: 2460667

Max Phase: Preclinical

Molecular Formula: C13H7Cl3N4O2

Molecular Weight: 357.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c(Cl)c(Cl)cnn1Cc1nnc(-c2ccc(Cl)cc2)o1

Standard InChI:  InChI=1S/C13H7Cl3N4O2/c14-8-3-1-7(2-4-8)12-19-18-10(22-12)6-20-13(21)11(16)9(15)5-17-20/h1-5H,6H2

Standard InChI Key:  JZLIRWOEBPNNEI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1546205

   4,5-Dichloro-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]pyridazin-3-one

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

Calculated Properties

Molecular Weight: 357.58

Molecular Weight (Monoisotopic): 355.9635

AlogP: 3.30

#Rotatable Bonds: 3

Polar Surface Area: 73.81

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.40

CX LogD: 2.40

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: -2.24

References

1. PubChem BioAssay data set, 

2. Antonova-Koch Y, Meister S, Abraham M, Luth MR, Ottilie S, Lukens AK, Sakata-Kato T, Vanaerschot M, Owen E, Jado JC, Maher SP, Calla J, Plouffe D, Zhong Y, Chen K, Chaumeau V, Conway AJ, McNamara CW, Ibanez M, Gagaring K, Serrano FN, Eribez K, Taggard CM, Cheung AL, Lincoln C, Ambachew B, Rouillier M, Siegel D, Nosten F, Kyle DE, Gamo FJ, Zhou Y, Llinás M, Fidock DA, Wirth DF, Burrows J, Campo B, Winzeler EA..  (2018)  Open-source discovery of chemical leads for next-generation chemoprotective antimalarials.,  362  (6419): [PMID:30523084] [10.1126/science.aat9446]

Source

Source(2):

• PubChem BioAssays
• Winzeler Lab Plasmodium Screening Data