ID: ALA2425587

Max Phase: Preclinical

Molecular Formula: C18H20N4O2S

Molecular Weight: 356.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4[nH]3)CC2)cc1

Standard InChI:  InChI=1S/C18H20N4O2S/c1-14-6-8-15(9-7-14)25(23,24)22-12-10-21(11-13-22)18-19-16-4-2-3-5-17(16)20-18/h2-9H,10-13H2,1H3,(H,19,20)

Standard InChI Key:  JWYRKYCSYIHSKQ-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: 356.45

Molecular Weight (Monoisotopic): 356.1307

AlogP: 2.38

#Rotatable Bonds: 3

Polar Surface Area: 69.30

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.28

CX Basic pKa: 6.13

CX LogP: 3.25

CX LogD: 3.23

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: -1.99

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