ID: ALA4064179

Max Phase: Preclinical

Molecular Formula: C16H16N4O6S

Molecular Weight: 392.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1

Standard InChI:  InChI=1S/C16H16N4O6S/c17-11-7-9-19(10-8-11)27(24,25)13-3-1-12(2-4-13)18-16(21)14-5-6-15(26-14)20(22)23/h1-6,17H,7-10H2,(H,18,21)

Standard InChI Key:  TVOXQPSTGTVTSS-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: 392.39

Molecular Weight (Monoisotopic): 392.0791

AlogP: 2.24

#Rotatable Bonds: 5

Polar Surface Area: 146.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.25

CX Basic pKa: 7.77

CX LogP: 1.20

CX LogD: 0.68

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -2.09

References

1. Hackler A, Patrick SL, Kahney EW, Flaherty DP, Sharlow ER, Morris JC, Golden JE..  (2017)  Antiparasitic lethality of sulfonamidebenzamides in kinetoplastids.,  27  (4): [PMID:28119024] [10.1016/j.bmcl.2017.01.043]

Source

Source(1):

• Scientific Literature