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

ID: ALA5281312

Chembl Id: CHEMBL5281312

Max Phase: Preclinical

Molecular Formula: C27H22F3N5O2

Molecular Weight: 505.50

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H22F3N5O2/c1-36-20-10-6-16(7-11-20)22-23-25(34-31)32-15-33-26(23)35(19-5-3-4-18(14-19)27(28,29)30)24(22)17-8-12-21(37-2)13-9-17/h3-15H,31H2,1-2H3,(H,32,33,34)

Standard InChI Key:  FISLQYWFPBJCGI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281312

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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: 505.50

Molecular Weight (Monoisotopic): 505.1726

AlogP: 6.08

#Rotatable Bonds: 6

Polar Surface Area: 87.22

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.67

CX LogP: 6.16

CX LogD: 4.35

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: -1.00

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