MMV1456246

ID: ALA4594104

Chembl Id: CHEMBL4594104

PubChem CID: 2474128

Max Phase: Preclinical

Molecular Formula: C29H21ClF3N3O3S

Molecular Weight: 584.02

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC(F)F)cc2)c(C)n1-c1ccc(F)c(Cl)c1

Standard InChI:  InChI=1S/C29H21ClF3N3O3S/c1-16-13-22(17(2)35(16)19-9-12-24(31)23(30)14-19)26(37)15-40-29-34-25-6-4-3-5-21(25)27(38)36(29)18-7-10-20(11-8-18)39-28(32)33/h3-14,28H,15H2,1-2H3

Standard InChI Key:  OALZKPKCSOAXBM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4594104

   2-[2-[1-(3-Chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]quinazolin-4-one

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: 584.02

Molecular Weight (Monoisotopic): 583.0944

AlogP: 7.16

#Rotatable Bonds: 8

Polar Surface Area: 66.12

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.50

CX Basic pKa:

CX LogP: 7.83

CX LogD: 7.83

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.11

Np Likeness Score: -2.34

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