ID: ALA2285702

Max Phase: Preclinical

Molecular Formula: C15H18N6O4S3

Molecular Weight: 442.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1cc(SC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1

Standard InChI:  InChI=1S/C15H18N6O4S3/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)

Standard InChI Key:  DLHIFXARXVVRAO-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: 442.55

Molecular Weight (Monoisotopic): 442.0552

AlogP: 1.53

#Rotatable Bonds: 6

Polar Surface Area: 134.25

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.98

CX Basic pKa: 2.06

CX LogP: 2.35

CX LogD: 1.42

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -1.51

References

1. MURAI S, HAGA T, SAKASHITA N, NAKAMURA Y, HONDA C, HONZAWA S, KIMURA F, TSUJII Y, NISHIYAMA R.  (1995)  Synthesis and Herbicidal Activity of Sulfonylureas; SL-950 and Its Related Compounds,  20  (4): [10.1584/jpestics.20.453]

Source

Source(1):

• Scientific Literature