furan-2-yl(4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone

ID: ALA5275947

Chembl Id: CHEMBL5275947

Max Phase: Preclinical

Molecular Formula: C21H18N4O2S

Molecular Weight: 390.47

Names and Identifiers

Canonical SMILES:  O=C(c1ccco1)N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1

Standard InChI:  InChI=1S/C21H18N4O2S/c26-21(17-7-4-12-27-17)25-10-8-24(9-11-25)19-16-13-18(15-5-2-1-3-6-15)28-20(16)23-14-22-19/h1-7,12-14H,8-11H2

Standard InChI Key:  KNHSTZQVQKIQHZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275947

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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: 390.47

Molecular Weight (Monoisotopic): 390.1150

AlogP: 3.91

#Rotatable Bonds: 3

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: 3.85

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -1.98

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