ID: ALA2179992

Max Phase: Preclinical

Molecular Formula: C16H14N2O4S2

Molecular Weight: 362.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1sc2nc(SCC(=O)c3ccc(O)c(O)c3)[nH]c(=O)c2c1C

Standard InChI:  InChI=1S/C16H14N2O4S2/c1-7-8(2)24-15-13(7)14(22)17-16(18-15)23-6-12(21)9-3-4-10(19)11(20)5-9/h3-5,19-20H,6H2,1-2H3,(H,17,18,22)

Standard InChI Key:  FBFZQTVPMLIDPV-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

Properties

Molecular Weight: 362.43

Molecular Weight (Monoisotopic): 362.0395

AlogP: 2.99

#Rotatable Bonds: 4

Polar Surface Area: 103.28

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.80

CX Basic pKa: 1.87

CX LogP: 3.57

CX LogD: 3.42

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.29

Np Likeness Score: -1.64

References

1. Andersson CD, Karlberg T, Ekblad T, Lindgren AE, Thorsell AG, Spjut S, Uciechowska U, Niemiec MS, Wittung-Stafshede P, Weigelt J, Elofsson M, Schüler H, Linusson A..  (2012)  Discovery of ligands for ADP-ribosyltransferases via docking-based virtual screening.,  55  (17): [PMID:22823910] [10.1021/jm300746d]

2. Khedkar SA, Sun X, Rigby AC, Feinberg MW..  (2015)  Discovery of small molecule inhibitors to Krüppel-like factor 10 (KLF10): implications for modulation of T regulatory cell differentiation.,  58  (3): [PMID:25581017] [10.1021/jm5018187]

Source

Source(1):

• Scientific Literature