ID: ALA4789188

Max Phase: Preclinical

Molecular Formula: C21H18N4O5S

Molecular Weight: 438.47

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1c(NC(=O)CN2C(=O)S/C(=C/c3ccco3)C2=O)c(=O)n(-c2ccccc2)n1C

Standard InChI:  InChI=1S/C21H18N4O5S/c1-13-18(20(28)25(23(13)2)14-7-4-3-5-8-14)22-17(26)12-24-19(27)16(31-21(24)29)11-15-9-6-10-30-15/h3-11H,12H2,1-2H3,(H,22,26)/b16-11+

Standard InChI Key:  DWDCUNQAABCQRY-LFIBNONCSA-N

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

Properties

Molecular Weight: 438.47

Molecular Weight (Monoisotopic): 438.0998

AlogP: 2.75

#Rotatable Bonds: 5

Polar Surface Area: 106.55

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.27

CX Basic pKa:

CX LogP: 0.99

CX LogD: 0.99

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.61

Np Likeness Score: -2.18

References

1. Tilekar K,Upadhyay N,Hess JD,Macias LH,Mrowka P,Aguilera RJ,Meyer-Almes FJ,Iancu CV,Choe JY,Ramaa CS.  (2020)  Structure guided design and synthesis of furyl thiazolidinedione derivatives as inhibitors of GLUT 1 and GLUT 4, and evaluation of their anti-leukemic potential.,  202  [PMID:32634629] [10.1016/j.ejmech.2020.112603]

Source

Source(1):

• Scientific Literature