2-(4-(4-Benzyl-5-(4-methoxyphenethyl)-4H-1,2,4-triazol-3-yl)phenoxy)-N-(1-methyl-1H-pyrazol-4-yl)propanamide

ID: ALA4555739

PubChem CID: 155557030

Max Phase: Preclinical

Molecular Formula: C31H32N6O3

Molecular Weight: 536.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CCc2nnc(-c3ccc(OC(C)C(=O)Nc4cnn(C)c4)cc3)n2Cc2ccccc2)cc1

Standard InChI:  InChI=1S/C31H32N6O3/c1-22(31(38)33-26-19-32-36(2)21-26)40-28-16-12-25(13-17-28)30-35-34-29(37(30)20-24-7-5-4-6-8-24)18-11-23-9-14-27(39-3)15-10-23/h4-10,12-17,19,21-22H,11,18,20H2,1-3H3,(H,33,38)

Standard InChI Key:  PFIUMAIHXAULFH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4555739

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 536.64

Molecular Weight (Monoisotopic): 536.2536

AlogP: 4.93

#Rotatable Bonds: 11

Polar Surface Area: 96.09

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.54

CX Basic pKa: 2.58

CX LogP: 4.86

CX LogD: 4.86

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.26

Np Likeness Score: -1.79

References

1. Chen D, Chen Y, Lian F, Chen L, Li Y, Cao D, Wang X, Chen L, Li J, Meng T, Huang M, Geng M, Shen J, Zhang N, Xiong B..  (2019)  Fragment-based drug discovery of triazole inhibitors to block PDEδ-RAS protein-protein interaction.,  163  [PMID:30562696] [10.1016/j.ejmech.2018.12.018]

Source

Source(1):

• Scientific Literature