6-((5-bromo-6-(difluoromethoxy)pyridin-2-yl)methyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

ID: ALA4781133

Chembl Id: CHEMBL4781133

PubChem CID: 139376873

Max Phase: Preclinical

Molecular Formula: C13H11BrF2N6O

Molecular Weight: 385.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2ncnn2c(N)c1Cc1ccc(Br)c(OC(F)F)n1

Standard InChI:  InChI=1S/C13H11BrF2N6O/c1-6-8(10(17)22-13(20-6)18-5-19-22)4-7-2-3-9(14)11(21-7)23-12(15)16/h2-3,5,12H,4,17H2,1H3

Standard InChI Key:  AZHBLVQIWNQJLF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4781133

   ---

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: 385.17

Molecular Weight (Monoisotopic): 384.0146

AlogP: 2.36

#Rotatable Bonds: 4

Polar Surface Area: 91.22

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.46

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: -1.81

References

1. Iyer, Malliga R., Wood, Casey M., Kunos, George.  (2020)  Recent progress in the discovery of ghrelin O-acyltransferase (GOAT) inhibitors,  11  (10): [PMID:33479618] [10.1039/d0md00210k]

Source

Source(1):

• Scientific Literature