ID: ALA4553729

Max Phase: Preclinical

Molecular Formula: C17H12Cl2N2O4S

Molecular Weight: 411.27

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(c1ccc([N+](=O)[O-])c2ccccc12)S(=O)(=O)c1cc(Cl)ccc1Cl

Standard InChI:  InChI=1S/C17H12Cl2N2O4S/c1-20(26(24,25)17-10-11(18)6-7-14(17)19)15-8-9-16(21(22)23)13-5-3-2-4-12(13)15/h2-10H,1H3

Standard InChI Key:  UDBYLJGTZRFVQD-UHFFFAOYSA-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: 411.27

Molecular Weight (Monoisotopic): 409.9895

AlogP: 4.88

#Rotatable Bonds: 4

Polar Surface Area: 80.52

Molecular Species:

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: 4.82

CX LogD: 4.82

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.45

Np Likeness Score: -1.81

References

1. Zhang W, Sviripa VM, Kril LM, Yu T, Xie Y, Hubbard WB, Sullivan PG, Chen X, Zhan CG, Yang-Hartwich Y, Evers BM, Spear BT, Gedaly R, Watt DS, Liu C..  (2019)  An Underlying Mechanism of Dual Wnt Inhibition and AMPK Activation: Mitochondrial Uncouplers Masquerading as Wnt Inhibitors.,  62  (24): [PMID:31774672] [10.1021/acs.jmedchem.9b01685]

Source

Source(1):

• Scientific Literature