ID: ALA1801357

Max Phase: Preclinical

Molecular Formula: C20H21ClN2O2S

Molecular Weight: 352.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](NCC1NS(=O)(=O)c2ccccc21)c1cccc2ccccc12.Cl

Standard InChI:  InChI=1S/C20H20N2O2S.ClH/c1-14(16-11-6-8-15-7-2-3-9-17(15)16)21-13-19-18-10-4-5-12-20(18)25(23,24)22-19;/h2-12,14,19,21-22H,13H2,1H3;1H/t14-,19?;/m1./s1

Standard InChI Key:  UBDAWHOTHVTRCH-NWGPWHLASA-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: 352.46

Molecular Weight (Monoisotopic): 352.1245

AlogP: 3.52

#Rotatable Bonds: 4

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.73

CX Basic pKa: 8.30

CX LogP: 3.18

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.76

Np Likeness Score: -0.79

References

1. Kiefer L, Gorojankina T, Dauban P, Faure H, Ruat M, Dodd RH..  (2010)  Design and synthesis of cyclic sulfonamides and sulfamates as new calcium sensing receptor agonists.,  20  (24): [PMID:21041081] [10.1016/j.bmcl.2010.10.006]

2. Kiefer L, Gorojankina T, Dauban P, Faure H, Ruat M, Dodd RH..  (2010)  Design and synthesis of cyclic sulfonamides and sulfamates as new calcium sensing receptor agonists.,  20  (24): [PMID:21041081] [10.1016/j.bmcl.2010.10.006]

Source

Source(1):

• Scientific Literature