ID: ALA2381512

Max Phase: Preclinical

Molecular Formula: C14H18N2O6S

Molecular Weight: 342.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(c1ccccc1)c1c(OCCCCCCO)no[n+]1[O-]

Standard InChI:  InChI=1S/C14H18N2O6S/c17-10-6-1-2-7-11-21-13-14(16(18)22-15-13)23(19,20)12-8-4-3-5-9-12/h3-5,8-9,17H,1-2,6-7,10-11H2

Standard InChI Key:  RSUWSADLNYOSMC-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: 342.37

Molecular Weight (Monoisotopic): 342.0886

AlogP: 1.07

#Rotatable Bonds: 9

Polar Surface Area: 116.57

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.52

CX LogD: 0.52

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.53

Np Likeness Score: -0.70

References

1. Han C, Huang Z, Zheng C, Wan L, Zhang L, Peng S, Ding K, Ding K, Ji H, Tian J, Zhang Y..  (2013)  Novel hybrids of (phenylsulfonyl)furoxan and anilinopyrimidine as potent and selective epidermal growth factor receptor inhibitors for intervention of non-small-cell lung cancer.,  56  (11): [PMID:23668441] [10.1021/jm400463q]

2. Duan W, Li J, Inks ES, Chou CJ, Jia Y, Chu X, Li X, Xu W, Zhang Y..  (2015)  Design, synthesis, and antitumor evaluation of novel histone deacetylase inhibitors equipped with a phenylsulfonylfuroxan module as a nitric oxide donor.,  58  (10): [PMID:25906087] [10.1021/acs.jmedchem.5b00317]

Source

Source(1):

• Scientific Literature