ID: ALA2251942

Max Phase: Preclinical

Molecular Formula: C13H8F5N5O2S

Molecular Weight: 393.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(C(F)(F)F)cc2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12

Standard InChI:  InChI=1S/C13H8F5N5O2S/c1-6-19-9(13(16,17)18)5-10-20-12(21-23(6)10)26(24,25)22-11-7(14)3-2-4-8(11)15/h2-5,22H,1H3

Standard InChI Key:  CBYZEHMTOIDXKM-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: 393.30

Molecular Weight (Monoisotopic): 393.0319

AlogP: 2.53

#Rotatable Bonds: 3

Polar Surface Area: 89.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.77

CX Basic pKa:

CX LogP: 2.81

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: -1.83

References

1. Chen CN, Chen Q, Liu YC, Zhu XL, Niu CW, Xi Z, Yang GF..  (2010)  Syntheses and herbicidal activity of new triazolopyrimidine-2-sulfonamides as acetohydroxyacid synthase inhibitor.,  18  (14): [PMID:20598554] [10.1016/j.bmc.2010.06.015]

Source

Source(1):

• Scientific Literature