ID: ALA5267293

Max Phase: Preclinical

Molecular Formula: C22H26N4O3S

Molecular Weight: 426.54

Representations

Canonical SMILES:  CC1(C)CCc2c(sc3nc(CO)nc(N4CCN(C(=O)c5ccco5)CC4)c23)C1

Standard InChI:  InChI=1S/C22H26N4O3S/c1-22(2)6-5-14-16(12-22)30-20-18(14)19(23-17(13-27)24-20)25-7-9-26(10-8-25)21(28)15-4-3-11-29-15/h3-4,11,27H,5-10,12-13H2,1-2H3

Standard InChI Key:  MTNSXGOLEYKZOO-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: 426.54

Molecular Weight (Monoisotopic): 426.1726

AlogP: 3.25

#Rotatable Bonds: 3

Polar Surface Area: 82.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.53

CX Basic pKa: 3.32

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.69

Np Likeness Score: -1.41

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