8,9-bis(4-methoxyphenyl)-7-(3-(trifluoromethyl)phenyl)-6a,9a-dihydro-7H-pyrrolo[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine

ID: ALA5267511

Chembl Id: CHEMBL5267511

Max Phase: Preclinical

Molecular Formula: C28H22F3N5O2

Molecular Weight: 517.51

Names and Identifiers

Canonical SMILES:  COc1ccc(C2=C(c3ccc(OC)cc3)N(c3cccc(C(F)(F)F)c3)C3N=Cn4cnnc4C23)cc1

Standard InChI:  InChI=1S/C28H22F3N5O2/c1-37-21-10-6-17(7-11-21)23-24-26(32-15-35-16-33-34-27(24)35)36(20-5-3-4-19(14-20)28(29,30)31)25(23)18-8-12-22(38-2)13-9-18/h3-16,24,26H,1-2H3

Standard InChI Key:  VKCVOLHFEVQNTJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5267511

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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: 517.51

Molecular Weight (Monoisotopic): 517.1726

AlogP: 5.70

#Rotatable Bonds: 5

Polar Surface Area: 64.77

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.76

CX Basic pKa: 1.21

CX LogP: 4.46

CX LogD: 4.46

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: -0.88

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