5-methyl-6-((4-(trifluoromethoxy)piperidin-1-yl)methyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine

ID: ALA4789143

Chembl Id: CHEMBL4789143

PubChem CID: 155792418

Max Phase: Preclinical

Molecular Formula: C13H16F3N5O2

Molecular Weight: 331.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2nonc2c(N)c1CN1CCC(OC(F)(F)F)CC1

Standard InChI:  InChI=1S/C13H16F3N5O2/c1-7-9(10(17)11-12(18-7)20-23-19-11)6-21-4-2-8(3-5-21)22-13(14,15)16/h8H,2-6,17H2,1H3

Standard InChI Key:  WGCQGXYLXMBLPP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4789143

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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: 331.30

Molecular Weight (Monoisotopic): 331.1256

AlogP: 2.01

#Rotatable Bonds: 3

Polar Surface Area: 90.30

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.94

CX LogP: 1.22

CX LogD: 1.10

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.92

Np Likeness Score: -1.38

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