MMV1205549

ID: ALA4594141

Chembl Id: CHEMBL4594141

PubChem CID: 32152019

Max Phase: Preclinical

Molecular Formula: C18H16FN7OS

Molecular Weight: 397.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCn1c(COc2ccccc2F)nnc1Sc1cc(C)nc2ncnn12

Standard InChI:  InChI=1S/C18H16FN7OS/c1-3-8-25-15(10-27-14-7-5-4-6-13(14)19)23-24-18(25)28-16-9-12(2)22-17-20-11-21-26(16)17/h3-7,9,11H,1,8,10H2,2H3

Standard InChI Key:  FFVIPTVQMBWEHO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4594141

   7-[[5-[(2-Fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

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

Calculated Properties

Molecular Weight: 397.44

Molecular Weight (Monoisotopic): 397.1121

AlogP: 3.08

#Rotatable Bonds: 7

Polar Surface Area: 83.02

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.81

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.35

Np Likeness Score: -2.70

References

1. 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(1):

• Winzeler Lab Plasmodium Screening Data