3-(benzo[d]thiazol-2-yl)-2-(ethoxycarbonyl)-6-ethyl-4-oxo-4H-chromen-7-yl ethyl oxalate

ID: ALA1202097

Chembl Id: CHEMBL1202097

PubChem CID: 49859942

Max Phase: Preclinical

Molecular Formula: C27H23NO12S

Molecular Weight: 495.51

Molecule Type: Small molecule

Names and Identifiers

Synonyms: SJ000175705 | CHEMBL1202097|SJ000175705

Canonical SMILES:  CCOC(=O)C(=O)Oc1cc2oc(C(=O)OCC)c(-c3nc4ccccc4s3)c(=O)c2cc1CC.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C25H21NO8S.C2H2O4/c1-4-13-11-14-17(12-16(13)34-25(30)24(29)32-6-3)33-21(23(28)31-5-2)19(20(14)27)22-26-15-9-7-8-10-18(15)35-22;3-1(4)2(5)6/h7-12H,4-6H2,1-3H3;(H,3,4)(H,5,6)

Standard InChI Key:  YGNVKRXTVOIPJR-UHFFFAOYSA-N

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: 495.51

Molecular Weight (Monoisotopic): 495.0988

AlogP: 4.28

#Rotatable Bonds: 6

Polar Surface Area: 122.00

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.71

CX LogD: 5.71

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.22

Np Likeness Score: -0.66

References

1. Guiguemde WA, Shelat AA, Bouck D, Duffy S, Crowther GJ, Davis PH, Smithson DC, Connelly M, Clark J, Zhu F, Jiménez-Díaz MB, Martinez MS, Wilson EB, Tripathi AK, Gut J, Sharlow ER, Bathurst I, El Mazouni F, Fowble JW, Forquer I, McGinley PL, Castro S, Angulo-Barturen I, Ferrer S, Rosenthal PJ, Derisi JL, Sullivan DJ, Lazo JS, Roos DS, Riscoe MK, Phillips MA, Rathod PK, Van Voorhis WC, Avery VM, Guy RK..  (2010)  Chemical genetics of Plasmodium falciparum.,  465  (7296): [PMID:20485428] [10.1038/nature09099]

Source

Source(1):

• St Jude Malaria Screening