MMV1187606

ID: ALA4594068

Chembl Id: CHEMBL4594068

PubChem CID: 9268254

Max Phase: Preclinical

Molecular Formula: C21H16N2O4

Molecular Weight: 360.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1C(=O)N(Cc2ccco2)C(=O)N1Cc1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C21H16N2O4/c24-19-20(25)23(14-18-7-4-12-27-18)21(26)22(19)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-12H,13-14H2

Standard InChI Key:  VLMCAFAPSYJCEO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4594068

   1-(Furan-2-ylmethyl)-3-[(4-phenylphenyl)methyl]imidazolidine-2,4,5-trione

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: 360.37

Molecular Weight (Monoisotopic): 360.1110

AlogP: 3.44

#Rotatable Bonds: 5

Polar Surface Area: 70.83

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.52

Np Likeness Score: -1.14

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