(S)-N-(1-(4-(2-(2,4-diamino-6-chloropyrimidin-5-yl)ethyl)piperidin-1-yl)-1-oxopropan-2-yl)-1-methyl-1H-pyrazole-3-carboxamide

ID: ALA4741216

Chembl Id: CHEMBL4741216

PubChem CID: 162645924

Max Phase: Preclinical

Molecular Formula: C19H27ClN8O2

Molecular Weight: 434.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)c1ccn(C)n1)C(=O)N1CCC(CCc2c(N)nc(N)nc2Cl)CC1

Standard InChI:  InChI=1S/C19H27ClN8O2/c1-11(23-17(29)14-7-8-27(2)26-14)18(30)28-9-5-12(6-10-28)3-4-13-15(20)24-19(22)25-16(13)21/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,23,29)(H4,21,22,24,25)/t11-/m0/s1

Standard InChI Key:  DDNFORUESGOAET-NSHDSACASA-N

Alternative Forms

1. Parent:

   

   ALA4741216

   ---

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: 434.93

Molecular Weight (Monoisotopic): 434.1945

AlogP: 1.02

#Rotatable Bonds: 6

Polar Surface Area: 145.05

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.05

CX LogP: 1.22

CX LogD: 1.22

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.58

Np Likeness Score: -1.53

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