ID: ALA3309759

Max Phase: Preclinical

Molecular Formula: C24H17ClN2O5S2

Molecular Weight: 513.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C24H17ClN2O5S2/c25-15-2-6-17(7-3-15)32-18-8-4-16(5-9-18)26-22(30)13-27-23(31)21(34-24(27)33)12-14-1-10-19(28)20(29)11-14/h1-12,28-29H,13H2,(H,26,30)/b21-12-

Standard InChI Key:  ZFXMQLUPFQGBOL-MTJSOVHGSA-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

Properties

Molecular Weight: 513.00

Molecular Weight (Monoisotopic): 512.0267

AlogP: 5.38

#Rotatable Bonds: 6

Polar Surface Area: 99.10

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.15

CX Basic pKa:

CX LogP: 5.37

CX LogD: 5.37

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -1.41

References

1. Zinglé C, Tritsch D, Grosdemange-Billiard C, Rohmer M..  (2014)  Catechol-rhodanine derivatives: Specific and promiscuous inhibitors of Escherichia coli deoxyxylulose phosphate reductoisomerase (DXR).,  22  (14): [PMID:24890653] [10.1016/j.bmc.2014.05.004]

Source

Source(1):

• Scientific Literature