(S)-methyl 1-(4-(2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl)piperidin-1-yl)-1-oxopropan-2-ylcarbamate

ID: ALA4753838

Chembl Id: CHEMBL4753838

PubChem CID: 122635429

Max Phase: Preclinical

Molecular Formula: C17H26ClN5O3

Molecular Weight: 383.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)N[C@@H](C)C(=O)N1CCC(CCc2c(N)nc(C)nc2Cl)CC1

Standard InChI:  InChI=1S/C17H26ClN5O3/c1-10(20-17(25)26-3)16(24)23-8-6-12(7-9-23)4-5-13-14(18)21-11(2)22-15(13)19/h10,12H,4-9H2,1-3H3,(H,20,25)(H2,19,21,22)/t10-/m0/s1

Standard InChI Key:  CTAGBUIPLIEQID-JTQLQIEISA-N

Alternative Forms

1. Parent:

   

   ALA4753838

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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: 383.88

Molecular Weight (Monoisotopic): 383.1724

AlogP: 1.94

#Rotatable Bonds: 5

Polar Surface Area: 110.44

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.32

CX Basic pKa: 4.04

CX LogP: 1.98

CX LogD: 1.98

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -1.15

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