6-(2-methoxy-4-(trifluoromethyl)benzyl)-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine

ID: ALA4754865

Chembl Id: CHEMBL4754865

PubChem CID: 139390623

Max Phase: Preclinical

Molecular Formula: C15H13F3N4O2

Molecular Weight: 338.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C(F)(F)F)ccc1Cc1c(C)nc2nonc2c1N

Standard InChI:  InChI=1S/C15H13F3N4O2/c1-7-10(12(19)13-14(20-7)22-24-21-13)5-8-3-4-9(15(16,17)18)6-11(8)23-2/h3-4,6H,5,19H2,1-2H3

Standard InChI Key:  QZAGZJOGIKVNCE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4754865

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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: 338.29

Molecular Weight (Monoisotopic): 338.0991

AlogP: 3.13

#Rotatable Bonds: 3

Polar Surface Area: 87.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.55

CX LogD: 2.55

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: -1.21

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