4-(3,5-dimethyl-1H-pyrazol-1-yl)-5,6-bis(4-methoxyphenyl)-7-(3-(trifluoromethyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidine

ID: ALA5289806

Chembl Id: CHEMBL5289806

Max Phase: Preclinical

Molecular Formula: C32H26F3N5O2

Molecular Weight: 569.59

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2c(-c3ccc(OC)cc3)n(-c3cccc(C(F)(F)F)c3)c3ncnc(-n4nc(C)cc4C)c23)cc1

Standard InChI:  InChI=1S/C32H26F3N5O2/c1-19-16-20(2)40(38-19)31-28-27(21-8-12-25(41-3)13-9-21)29(22-10-14-26(42-4)15-11-22)39(30(28)36-18-37-31)24-7-5-6-23(17-24)32(33,34)35/h5-18H,1-4H3

Standard InChI Key:  DXDISHVECDFAMT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289806

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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: 569.59

Molecular Weight (Monoisotopic): 569.2039

AlogP: 7.59

#Rotatable Bonds: 6

Polar Surface Area: 66.99

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.87

CX LogP: 7.19

CX LogD: 7.19

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: -1.33

References

1. Li Petri G, Spanò V, Spatola R, Holl R, Raimondi MV, Barraja P, Montalbano A..  (2020)  Bioactive pyrrole-based compounds with target selectivity.,  208  [PMID:32916311] [10.1016/j.ejmech.2020.112783]

Source

Source(1):

• Scientific Literature