ID: ALA5283527

Max Phase: Preclinical

Molecular Formula: C27H35N5O3S

Molecular Weight: 509.68

Representations

Canonical SMILES:  CC1(C)CCc2c(sc3nc(CCN4CCOCC4)nc(N4CCN(C(=O)c5ccco5)CC4)c23)C1

Standard InChI:  InChI=1S/C27H35N5O3S/c1-27(2)7-5-19-21(18-27)36-25-23(19)24(28-22(29-25)6-8-30-13-16-34-17-14-30)31-9-11-32(12-10-31)26(33)20-4-3-15-35-20/h3-4,15H,5-14,16-18H2,1-2H3

Standard InChI Key:  GLNRBQIRIDUWHP-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: 509.68

Molecular Weight (Monoisotopic): 509.2461

AlogP: 3.64

#Rotatable Bonds: 5

Polar Surface Area: 74.94

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.12

CX LogP: 4.52

CX LogD: 4.50

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.52

Np Likeness Score: -1.71

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