ID: ALA5278819

Max Phase: Preclinical

Molecular Formula: C22H20N4O2S

Molecular Weight: 404.50

Representations

Canonical SMILES:  Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2cc(-c3ccccc3)sc2n1

Standard InChI:  InChI=1S/C22H20N4O2S/c1-15-23-20(17-14-19(29-21(17)24-15)16-6-3-2-4-7-16)25-9-11-26(12-10-25)22(27)18-8-5-13-28-18/h2-8,13-14H,9-12H2,1H3

Standard InChI Key:  XBQZZRZLTNMJRT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 404.50

Molecular Weight (Monoisotopic): 404.1307

AlogP: 4.22

#Rotatable Bonds: 3

Polar Surface Area: 62.47

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.87

CX LogP: 4.08

CX LogD: 4.08

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -2.01

References

1. 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(1):

• Scientific Literature