MMV1212722

ID: ALA4594144

Chembl Id: CHEMBL4594144

PubChem CID: 3370789

Max Phase: Preclinical

Molecular Formula: C21H19N3O3S

Molecular Weight: 393.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)COC(=O)c2[nH]nc3ccccc23)c(C)n1Cc1cccs1

Standard InChI:  InChI=1S/C21H19N3O3S/c1-13-10-17(14(2)24(13)11-15-6-5-9-28-15)19(25)12-27-21(26)20-16-7-3-4-8-18(16)22-23-20/h3-10H,11-12H2,1-2H3,(H,22,23)

Standard InChI Key:  BDANEVRSEQGGDY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4594144

   [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate

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: 393.47

Molecular Weight (Monoisotopic): 393.1147

AlogP: 4.13

#Rotatable Bonds: 6

Polar Surface Area: 76.98

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.72

CX Basic pKa: 0.50

CX LogP: 4.15

CX LogD: 3.98

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.39

Np Likeness Score: -2.21

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