ID: ALA2288490

Max Phase: Preclinical

Molecular Formula: C14H17N7O5S

Molecular Weight: 395.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1

Standard InChI:  InChI=1S/C14H17N7O5S/c1-8-16-12(19-14(17-8)26-4)18-13(23)20-27(24,25)10-9(6-5-7-15-10)11(22)21(2)3/h5-7H,1-4H3,(H2,16,17,18,19,20,23)

Standard InChI Key:  MKUFYFBQFKDJOO-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: 395.40

Molecular Weight (Monoisotopic): 395.1012

AlogP: -0.20

#Rotatable Bonds: 5

Polar Surface Area: 156.37

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.98

CX Basic pKa: 1.30

CX LogP: 0.70

CX LogD: -0.35

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.70

Np Likeness Score: -1.72

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