(R)-2-amino-N-ethylpropanamide

ID: ALA3781841

Chembl Id: CHEMBL3781841

Cas Number: 71774-00-0

PubChem CID: 7128991

Max Phase: Preclinical

Molecular Formula: C5H12N2O

Molecular Weight: 116.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNC(=O)[C@@H](C)N

Standard InChI:  InChI=1S/C5H12N2O/c1-3-7-5(8)4(2)6/h4H,3,6H2,1-2H3,(H,7,8)/t4-/m1/s1

Standard InChI Key:  SKPCTMWFLGENTL-SCSAIBSYSA-N

Alternative Forms

1. Parent:

   

   ALA3781841

   (r)-2-Amino-n-ethyl-propanamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 116.16

Molecular Weight (Monoisotopic): 116.0950

AlogP: -0.53

#Rotatable Bonds: 2

Polar Surface Area: 55.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.39

CX LogP: -0.81

CX LogD: -1.83

Aromatic Rings: ┄

Heavy Atoms: 8

QED Weighted: 0.51

Np Likeness Score: -1.06

References

1. Ferreira de Freitas R, Eram MS, Szewczyk MM, Steuber H, Smil D, Wu H, Li F, Senisterra G, Dong A, Brown PJ, Hitchcock M, Moosmayer D, Stegmann CM, Egner U, Arrowsmith C, Barsyte-Lovejoy D, Vedadi M, Schapira M..  (2016)  Discovery of a Potent Class I Protein Arginine Methyltransferase Fragment Inhibitor.,  59  (3): [PMID:26824386] [10.1021/acs.jmedchem.5b01772]

Source

Source(1):

• Scientific Literature