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

ID: ALA5283686

Chembl Id: CHEMBL5283686

Max Phase: Preclinical

Molecular Formula: C21H24N4O2S

Molecular Weight: 396.52

Names and Identifiers

Canonical SMILES:  Cc1nc(N2CCCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3

Standard InChI:  InChI=1S/C21H24N4O2S/c1-14-22-19(18-15-6-2-3-8-17(15)28-20(18)23-14)24-9-5-10-25(12-11-24)21(26)16-7-4-13-27-16/h4,7,13H,2-3,5-6,8-12H2,1H3

Standard InChI Key:  OQXILFAPNLXMTN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283686

   ---

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: 396.52

Molecular Weight (Monoisotopic): 396.1620

AlogP: 3.82

#Rotatable Bonds: 2

Polar Surface Area: 62.47

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.69

CX LogP: 4.14

CX LogD: 4.14

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: -2.49

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