SID24275740

ID: ALA1457521

Chembl Id: CHEMBL1457521

PubChem CID: 2823490

Max Phase: Preclinical

Molecular Formula: C21H15ClF3N3O2

Molecular Weight: 433.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4ccc(Cl)cc4)cc3n2)cc1OC

Standard InChI:  InChI=1S/C21H15ClF3N3O2/c1-29-17-8-5-13(9-18(17)30-2)15-10-19(21(23,24)25)28-20(26-15)11-16(27-28)12-3-6-14(22)7-4-12/h3-11H,1-2H3

Standard InChI Key:  KMLRNOFQZSXJPH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1457521

   2-(4-Chlorophenyl)-5-(3,4-dimethoxyphenyl)-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: 433.82

Molecular Weight (Monoisotopic): 433.0805

AlogP: 5.75

#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: 5.81

CX LogD: 5.81

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -1.58

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