ID: ALA144342

Max Phase: Preclinical

Molecular Formula: C23H18N2O7S

Molecular Weight: 466.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)OCc1ccccc1

Standard InChI:  InChI=1S/C23H18N2O7S/c26-21-19-8-4-5-9-20(19)33(29,30)25(21)15-32-22(27)17-10-12-18(13-11-17)24-23(28)31-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,24,28)

Standard InChI Key:  CBOLHARMZJJAHQ-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: 466.47

Molecular Weight (Monoisotopic): 466.0835

AlogP: 3.39

#Rotatable Bonds: 6

Polar Surface Area: 119.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.64

CX Basic pKa:

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.55

Np Likeness Score: -1.12

References

1. Combrink KD, Gülgeze HB, Meanwell NA, Pearce BC, Zulan P, Bisacchi GS, Roberts DG, Stanley P, Seiler SM..  (1998)  1,2-Benzisothiazol-3-one 1,1-dioxide inhibitors of human mast cell tryptase.,  41  (24): [PMID:9822554] [10.1021/jm9804580]

Source

Source(1):

• Scientific Literature