1-[4-[methyl-[[5-(2-methylpyrazol-3-yl)-2-thienyl]sulfonyl]amino]phenyl]-3-phenyl-urea

ID: ALA4649149

Chembl Id: CHEMBL4649149

PubChem CID: 49841250

Max Phase: Preclinical

Molecular Formula: C22H21N5O3S2

Molecular Weight: 467.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(c1ccc(NC(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccc(-c2ccnn2C)s1

Standard InChI:  InChI=1S/C22H21N5O3S2/c1-26-19(14-15-23-26)20-12-13-21(31-20)32(29,30)27(2)18-10-8-17(9-11-18)25-22(28)24-16-6-4-3-5-7-16/h3-15H,1-2H3,(H2,24,25,28)

Standard InChI Key:  URQXSAGNGHPINO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4649149

   5-(1-Methyl-1H-pyrazol-5-yl)thiophene-2-sulphonic acid N-methyl-N-[4-(3-phenylureido)-phenyl]amide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 467.58

Molecular Weight (Monoisotopic): 467.1086

AlogP: 4.62

#Rotatable Bonds: 6

Polar Surface Area: 96.33

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.73

CX Basic pKa: 1.70

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: -1.96

References

1. Zheng Y, Leftheris K..  (2020)  Insights into Protein-Ligand Interactions in Integrin Complexes: Advances in Structure Determinations.,  63  (11): [PMID:31999923] [10.1021/acs.jmedchem.9b01869]

Source

Source(1):

• Scientific Literature