4-iodo-N-((1-(2-oxo-2-(4-(3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl)piperidin-1-yl)ethyl)-1H-1,2,3-triazol-4-yl)methyl)benzenesulfonamide

ID: ALA1234901

Chembl Id: CHEMBL1234901

PubChem CID: 46861571

Max Phase: Preclinical

Molecular Formula: C22H22IN7O4S2

Molecular Weight: 639.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cn1cc(CNS(=O)(=O)c2ccc(I)cc2)nn1)N1CCC(c2nc(-c3cccs3)no2)CC1

Standard InChI:  InChI=1S/C22H22IN7O4S2/c23-16-3-5-18(6-4-16)36(32,33)24-12-17-13-30(28-26-17)14-20(31)29-9-7-15(8-10-29)22-25-21(27-34-22)19-2-1-11-35-19/h1-6,11,13,15,24H,7-10,12,14H2

Standard InChI Key:  WXICWMCKWJCJBV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1234901

   4-Iodo-N-[(1-{2-Oxo-2-[4-(3-Thiophen-2-Yl-1,2,4-Oxadiazol-5-Yl)piperidin-1-Yl]ethyl}-1h-1,2,3-Triazol-4-Yl)methyl]benzenesulfonamide

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

Calculated Properties

Molecular Weight: 639.50

Molecular Weight (Monoisotopic): 639.0219

AlogP: 2.88

#Rotatable Bonds: 8

Polar Surface Area: 136.11

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.61

CX Basic pKa: 0.12

CX LogP: 2.93

CX LogD: 2.93

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -2.80

References

1. Unver MY, Gierse RM, Ritchie H, Hirsch AKH..  (2018)  Druggability Assessment of Targets Used in Kinetic Target-Guided Synthesis.,  61  (21): [PMID:29873484] [10.1021/acs.jmedchem.8b00266]

Source

Source(1):

• Scientific Literature