2-(3,4-dimethoxybenzyl)-7-((2R,3S)-2-hydroxy-6-phenylhexan-3-yl)-5-methylimidazo[5,1-f][1,2,4]triazin-4(1H)-one

ID: ALA5268661

Chembl Id: CHEMBL5268661

Max Phase: Preclinical

Molecular Formula: C27H32N4O4

Molecular Weight: 476.58

Names and Identifiers

Canonical SMILES:  COc1ccc(Cc2nc(=O)c3c(C)nc([C@H](CCCc4ccccc4)[C@@H](C)O)n3[nH]2)cc1OC

Standard InChI:  InChI=1S/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)/t18-,21-/m1/s1

Standard InChI Key:  MYTWFJKBZGMYCS-WIYYLYMNSA-N

Alternative Forms

1. Parent:

   

   ALA5268661

   ---

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: 476.58

Molecular Weight (Monoisotopic): 476.2424

AlogP: 3.82

#Rotatable Bonds: 10

Polar Surface Area: 101.74

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.82

CX Basic pKa: 2.23

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -0.20

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