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

ID: ALA4069753

Chembl Id: CHEMBL4069753

PubChem CID: 136017768

Max Phase: Preclinical

Molecular Formula: C27H32N4O4

Molecular Weight: 476.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cc2nn3c([C@@H](CCCc4ccccc4)[C@H](C)O)nc(C)c3c(=O)[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-/m0/s1

Standard InChI Key:  MYTWFJKBZGMYCS-RXVVDRJESA-N

Alternative Forms

1. Parent:

   

   ALA4069753

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

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: 9.11

CX Basic pKa: 1.79

CX LogP: 3.02

CX LogD: 3.01

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -0.33

References

1. Obach RS, Walker GS, Sharma R, Jenkinson S, Tran TP, Stepan AF..  (2018)  Lead Diversification at the Nanomole Scale Using Liver Microsomes and Quantitative Nuclear Magnetic Resonance Spectroscopy: Application to Phosphodiesterase 2 Inhibitors.,  61  (8): [PMID:29601185] [10.1021/acs.jmedchem.8b00116]

Source

Source(1):

• Scientific Literature