8,9-bis(4-methoxyphenyl)-7-(3-(trifluoromethyl)phenyl)-6a,9a-dihydro-7H-pyrrolo[3,2-e]tetrazolo[1,5-c]pyrimidine

ID: ALA5283059

Chembl Id: CHEMBL5283059

Max Phase: Preclinical

Molecular Formula: C27H21F3N6O2

Molecular Weight: 518.50

Names and Identifiers

Canonical SMILES:  COc1ccc(C2=C(c3ccc(OC)cc3)N(c3cccc(C(F)(F)F)c3)C3N=Cn4nnnc4C23)cc1

Standard InChI:  InChI=1S/C27H21F3N6O2/c1-37-20-10-6-16(7-11-20)22-23-25(31-15-35-26(23)32-33-34-35)36(19-5-3-4-18(14-19)27(28,29)30)24(22)17-8-12-21(38-2)13-9-17/h3-15,23,25H,1-2H3

Standard InChI Key:  FOTFBEBGOPMGHZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283059

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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: 518.50

Molecular Weight (Monoisotopic): 518.1678

AlogP: 5.10

#Rotatable Bonds: 5

Polar Surface Area: 77.66

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.71

CX Basic pKa:

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.37

Np Likeness Score: -0.91

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