ID: ALA2251444

Max Phase: Preclinical

Molecular Formula: C16H19ClN2O6S

Molecular Weight: 402.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1c(S(=O)(=O)CC)ccc(C(=O)c2c(C)[n+]([O-])c(C)n2O)c1Cl

Standard InChI:  InChI=1S/C16H19ClN2O6S/c1-5-25-16-12(26(23,24)6-2)8-7-11(13(16)17)15(20)14-9(3)18(21)10(4)19(14)22/h7-8,22H,5-6H2,1-4H3

Standard InChI Key:  GGWVCNFBTHDSCO-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: 402.86

Molecular Weight (Monoisotopic): 402.0652

AlogP: 2.05

#Rotatable Bonds: 6

Polar Surface Area: 112.54

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.47

CX Basic pKa:

CX LogP: 0.19

CX LogD: 0.19

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.34

Np Likeness Score: -0.83

References

1. Witschel M..  (2009)  Design, synthesis and herbicidal activity of new iron chelating motifs for HPPD-inhibitors.,  17  (12): [PMID:19028100] [10.1016/j.bmc.2008.11.006]

Source

Source(1):

• Scientific Literature