ID: ALA2425594

Max Phase: Preclinical

Molecular Formula: C19H20N4O4S

Molecular Weight: 400.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)nc2ccccc21

Standard InChI:  InChI=1S/C19H20N4O4S/c1-21-17-5-3-2-4-16(17)20-19(21)22-10-12-23(13-11-22)28(26,27)15-8-6-14(7-9-15)18(24)25/h2-9H,10-13H2,1H3,(H,24,25)

Standard InChI Key:  CVFJECYRPAJWDK-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: 400.46

Molecular Weight (Monoisotopic): 400.1205

AlogP: 1.78

#Rotatable Bonds: 4

Polar Surface Area: 95.74

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.53

CX Basic pKa: 5.74

CX LogP: 1.00

CX LogD: -0.44

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.72

Np Likeness Score: -1.73

References

1. Hofer S, Kratschmar DV, Schernthanner B, Vuorinen A, Schuster D, Odermatt A, Easmon J..  (2013)  Synthesis and biological analysis of benzazol-2-yl piperazine sulfonamides as 11β-hydroxysteroid dehydrogenase 1 inhibitors.,  23  (19): [PMID:23981897] [10.1016/j.bmcl.2013.07.047]

Source

Source(1):

• Scientific Literature