(S)-N-(1-(4-(2-(2,4-diamino-6-chloropyrimidin-5-yl)ethyl)piperidin-1-yl)-1-oxopropan-2-yl)cyclopropanecarboxamide

ID: ALA4742847

Chembl Id: CHEMBL4742847

PubChem CID: 162647057

Max Phase: Preclinical

Molecular Formula: C18H27ClN6O2

Molecular Weight: 394.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)C1CC1)C(=O)N1CCC(CCc2c(N)nc(N)nc2Cl)CC1

Standard InChI:  InChI=1S/C18H27ClN6O2/c1-10(22-16(26)12-3-4-12)17(27)25-8-6-11(7-9-25)2-5-13-14(19)23-18(21)24-15(13)20/h10-12H,2-9H2,1H3,(H,22,26)(H4,20,21,23,24)/t10-/m0/s1

Standard InChI Key:  OHEQORXVQPCHAQ-JTQLQIEISA-N

Alternative Forms

1. Parent:

   

   ALA4742847

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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: 394.91

Molecular Weight (Monoisotopic): 394.1884

AlogP: 1.38

#Rotatable Bonds: 6

Polar Surface Area: 127.23

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.64

CX Basic pKa: 5.05

CX LogP: 1.34

CX LogD: 1.33

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: -1.25

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