furan-2-yl(4-(pyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl)methanone

ID: ALA5267411

Chembl Id: CHEMBL5267411

Max Phase: Preclinical

Molecular Formula: C15H15N5O2

Molecular Weight: 297.32

Names and Identifiers

Canonical SMILES:  O=C(c1ccco1)N1CCN(c2ncnn3cccc23)CC1

Standard InChI:  InChI=1S/C15H15N5O2/c21-15(13-4-2-10-22-13)19-8-6-18(7-9-19)14-12-3-1-5-20(12)17-11-16-14/h1-5,10-11H,6-9H2

Standard InChI Key:  XBURMAGGSLMQIJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5267411

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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: 297.32

Molecular Weight (Monoisotopic): 297.1226

AlogP: 1.28

#Rotatable Bonds: 2

Polar Surface Area: 66.88

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.78

CX LogP: 1.49

CX LogD: 1.49

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.71

Np Likeness Score: -2.18

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