ID: ALA5289588

Max Phase: Preclinical

Molecular Formula: C24H30N4O3S

Molecular Weight: 454.60

Representations

Canonical SMILES:  COCCc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CC(C)(C)CC3

Standard InChI:  InChI=1S/C24H30N4O3S/c1-24(2)8-6-16-18(15-24)32-22-20(16)21(25-19(26-22)7-14-30-3)27-9-11-28(12-10-27)23(29)17-5-4-13-31-17/h4-5,13H,6-12,14-15H2,1-3H3

Standard InChI Key:  RCMAIQHMPDAMOP-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: 454.60

Molecular Weight (Monoisotopic): 454.2039

AlogP: 3.95

#Rotatable Bonds: 5

Polar Surface Area: 71.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.13

CX LogP: 4.70

CX LogD: 4.70

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: -1.50

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