(S)-N-(1-(4-(2-(4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl)ethyl)piperidin-1-yl)-1-oxopropan-2-yl)-1-methyl-1H-pyrazole-5-carboxamide

ID: ALA4756266

Chembl Id: CHEMBL4756266

PubChem CID: 122632282

Max Phase: Preclinical

Molecular Formula: C21H28F3N7O2

Molecular Weight: 467.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(C(F)(F)F)nc(N)c1CCC1CCN(C(=O)[C@H](C)NC(=O)c2ccnn2C)CC1

Standard InChI:  InChI=1S/C21H28F3N7O2/c1-12-15(17(25)29-20(28-12)21(22,23)24)5-4-14-7-10-31(11-8-14)19(33)13(2)27-18(32)16-6-9-26-30(16)3/h6,9,13-14H,4-5,7-8,10-11H2,1-3H3,(H,27,32)(H2,25,28,29)/t13-/m0/s1

Standard InChI Key:  FJLGBNQKFIHNGX-ZDUSSCGKSA-N

Alternative Forms

1. Parent:

   

   ALA4756266

   ---

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: 467.50

Molecular Weight (Monoisotopic): 467.2257

AlogP: 2.11

#Rotatable Bonds: 6

Polar Surface Area: 119.03

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.34

CX LogP: 1.73

CX LogD: 1.73

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.67

Np Likeness Score: -1.61

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