1-(2-chloro-5-methoxyphenyl)-8-(2-fluoropyridin-4-yl)-3-methylbenzo[e]imidazo[5,1-c][1,2,4]triazine

ID: ALA5276846

Chembl Id: CHEMBL5276846

Max Phase: Preclinical

Molecular Formula: C22H15ClFN5O

Molecular Weight: 419.85

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)c(-c2nc(C)c3nnc4ccc(-c5ccnc(F)c5)cc4n23)c1

Standard InChI:  InChI=1S/C22H15ClFN5O/c1-12-21-28-27-18-6-3-13(14-7-8-25-20(24)10-14)9-19(18)29(21)22(26-12)16-11-15(30-2)4-5-17(16)23/h3-11H,1-2H3

Standard InChI Key:  LAUDMPJASNSMFC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5276846

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2. Alternative Forms:

   

   ALA5276846

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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: 419.85

Molecular Weight (Monoisotopic): 419.0949

AlogP: 5.12

#Rotatable Bonds: 3

Polar Surface Area: 65.20

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.44

CX LogP: 3.55

CX LogD: 3.55

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -1.28

References

1. Nadur NF, de Azevedo LL, Caruso L, Graebin CS, Lacerda RB, Kümmerle AE..  (2021)  The long and winding road of designing phosphodiesterase inhibitors for the treatment of heart failure.,  212  [PMID:33412421] [10.1016/j.ejmech.2020.113123]

Source

Source(1):

• Scientific Literature