SID24792418

ID: ALA1567371

Chembl Id: CHEMBL1567371

PubChem CID: 1261290

Max Phase: Preclinical

Molecular Formula: C28H25N5O4S

Molecular Weight: 527.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c2c1

Standard InChI:  InChI=1S/C28H25N5O4S/c1-16-12-17(2)26-23(13-16)24(14-25(31-26)20-6-5-11-29-15-20)27(34)30-21-7-9-22(10-8-21)38(35,36)33-28-18(3)19(4)32-37-28/h5-15,33H,1-4H3,(H,30,34)

Standard InChI Key:  DOQFHXQSFNOXOF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1567371

   N-[4-[(3,4-dimethyl-5-isoxazolyl)sulfamoyl]phenyl]-6,8-dimethyl-2-(3-pyridinyl)-4-quinolinecarboxamide

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: 527.61

Molecular Weight (Monoisotopic): 527.1627

AlogP: 5.57

#Rotatable Bonds: 6

Polar Surface Area: 127.08

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.64

CX Basic pKa: 4.28

CX LogP: 4.50

CX LogD: 3.76

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.30

Np Likeness Score: -1.93

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Figuerola-Asencio L, Morales P, Zhao P, Hurst DP, Sayed SS, Colón KL, Gómez-Cañas M, Fernández-Ruiz J, Croatt MP, Reggio PH, Abood ME, Jagerovic N..  (2023)  Thienopyrimidine Derivatives as GPR55 Receptor Antagonists: Insight into Structure-Activity Relationship.,  14  (1.0): [PMID:36655130] [10.1021/acsmedchemlett.2c00325]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays