5-methyl-6-((3-(6-(trifluoromethyl)pyridin-2-yl)-1H-pyrazol-1-yl)methyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine

ID: ALA4746798

Chembl Id: CHEMBL4746798

PubChem CID: 139382201

Max Phase: Preclinical

Molecular Formula: C16H12F3N7O

Molecular Weight: 375.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2nonc2c(N)c1Cn1ccc(-c2cccc(C(F)(F)F)n2)n1

Standard InChI:  InChI=1S/C16H12F3N7O/c1-8-9(13(20)14-15(21-8)25-27-24-14)7-26-6-5-11(23-26)10-3-2-4-12(22-10)16(17,18)19/h2-6H,7,20H2,1H3

Standard InChI Key:  PEMOKRBTCSJWJN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4746798

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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: 375.31

Molecular Weight (Monoisotopic): 375.1055

AlogP: 2.83

#Rotatable Bonds: 3

Polar Surface Area: 108.54

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.07

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -1.85

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