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

ID: ALA4741187

Chembl Id: CHEMBL4741187

PubChem CID: 134347141

Max Phase: Preclinical

Molecular Formula: C20H28ClN7O2

Molecular Weight: 433.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(Cl)nc(N)c1CCC1CCN(C(=O)[C@H](C)NC(=O)c2cn[nH]c2C)CC1

Standard InChI:  InChI=1S/C20H28ClN7O2/c1-11-15(17(22)26-20(21)25-11)5-4-14-6-8-28(9-7-14)19(30)13(3)24-18(29)16-10-23-27-12(16)2/h10,13-14H,4-9H2,1-3H3,(H,23,27)(H,24,29)(H2,22,25,26)/t13-/m0/s1

Standard InChI Key:  XMPTZLSWBARYOE-ZDUSSCGKSA-N

Alternative Forms

1. Parent:

   

   ALA4741187

   ---

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: 433.94

Molecular Weight (Monoisotopic): 433.1993

AlogP: 2.04

#Rotatable Bonds: 6

Polar Surface Area: 129.89

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.71

CX Basic pKa: 4.23

CX LogP: 1.28

CX LogD: 1.26

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: -1.51

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