(4-(7,7-dimethyl-2-(morpholinomethyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)(furan-2-yl)methanone

ID: ALA5280091

Chembl Id: CHEMBL5280091

Max Phase: Preclinical

Molecular Formula: C26H33N5O3S

Molecular Weight: 495.65

Names and Identifiers

Canonical SMILES:  CC1(C)CCc2c(sc3nc(CN4CCOCC4)nc(N4CCN(C(=O)c5ccco5)CC4)c23)C1

Standard InChI:  InChI=1S/C26H33N5O3S/c1-26(2)6-5-18-20(16-26)35-24-22(18)23(27-21(28-24)17-29-11-14-33-15-12-29)30-7-9-31(10-8-30)25(32)19-4-3-13-34-19/h3-4,13H,5-12,14-17H2,1-2H3

Standard InChI Key:  KZSFVFHUEBOBEO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280091

   ---

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

Calculated Properties

Molecular Weight: 495.65

Molecular Weight (Monoisotopic): 495.2304

AlogP: 3.59

#Rotatable Bonds: 4

Polar Surface Area: 74.94

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.74

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.55

Np Likeness Score: -1.80

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