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

ID: ALA4760639

Chembl Id: CHEMBL4760639

PubChem CID: 122635426

Max Phase: Preclinical

Molecular Formula: C20H27ClN6O2S

Molecular Weight: 451.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(N)c(CCC2CCN(C(=O)[C@H](C)NC(=O)c3cnc(C)s3)CC2)c(Cl)n1

Standard InChI:  InChI=1S/C20H27ClN6O2S/c1-11(24-19(28)16-10-23-13(3)30-16)20(29)27-8-6-14(7-9-27)4-5-15-17(21)25-12(2)26-18(15)22/h10-11,14H,4-9H2,1-3H3,(H,24,28)(H2,22,25,26)/t11-/m0/s1

Standard InChI Key:  KLRWUOFULIPURB-NSHDSACASA-N

Alternative Forms

1. Parent:

   

   ALA4760639

   ---

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: 451.00

Molecular Weight (Monoisotopic): 450.1605

AlogP: 2.78

#Rotatable Bonds: 6

Polar Surface Area: 114.10

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.19

CX Basic pKa: 4.04

CX LogP: 2.07

CX LogD: 2.07

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -1.50

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