SID24276109

ID: ALA1418403

Chembl Id: CHEMBL1418403

PubChem CID: 1241324

Max Phase: Preclinical

Molecular Formula: C21H16F3N3O2

Molecular Weight: 399.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4ccccc4)cc3n2)cc1OC

Standard InChI:  InChI=1S/C21H16F3N3O2/c1-28-17-9-8-14(10-18(17)29-2)15-11-19(21(22,23)24)27-20(25-15)12-16(26-27)13-6-4-3-5-7-13/h3-12H,1-2H3

Standard InChI Key:  BNAZAMMTBPPLGI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1418403

   5-(3,4-Dimethoxyphenyl)-2-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 399.37

Molecular Weight (Monoisotopic): 399.1195

AlogP: 5.10

#Rotatable Bonds: 4

Polar Surface Area: 48.65

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.13

CX LogP: 5.20

CX LogD: 5.20

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -1.47

References

1. PubChem BioAssay data set, 

2. Hauck S,Hiesinger K,Khageh Hosseini S,Achenbach J,Biondi RM,Proschak E,Zörnig M,Odadzic D.  (2016)  Pyrazolo[1,5a]pyrimidines as a new class of FUSE binding protein 1 (FUBP1) inhibitors.,  24  (22.0): [PMID:27729195] [10.1016/j.bmc.2016.09.015]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays