2-Amino-3-phenyl-propionamide

ID: ALA350320

Chembl Id: CHEMBL350320

Cas Number: 5241-58-7

PubChem CID: 445694

Product Number: S47884

Max Phase: Preclinical

Molecular Formula: C9H12N2O

Molecular Weight: 164.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)[C@@H](N)Cc1ccccc1

Standard InChI:  InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1

Standard InChI Key:  OBSIQMZKFXFYLV-QMMMGPOBSA-N

Alternative Forms

1. Parent:

   

   ALA350320

   PHENYLALANINE AMIDE

Molecule Features

Natural Product: Yes

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: 164.21

Molecular Weight (Monoisotopic): 164.0950

AlogP: 0.04

#Rotatable Bonds: 3

Polar Surface Area: 69.11

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.02

CX LogP: 0.27

CX LogD: -0.44

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.66

Np Likeness Score: 0.03

References

1. Horwell DC, Beeby A, Clark CR, Hughes J..  (1987)  Synthesis and binding affinities of analogues of cholecystokinin-(30-33) as probes for central nervous system cholecystokinin receptors.,  30  (4): [PMID:3560164] [10.1021/jm00387a027]

2. Fransson R, Botros M, Sköld C, Nyberg F, Lindeberg G, Hallberg M, Sandström A..  (2010)  Discovery of dipeptides with high affinity to the specific binding site for substance P1-7.,  53  (6): [PMID:20178322] [10.1021/jm901352b]

3. Sriram S, Lee JH, Mai BK, Jiang Y, Kim Y, Yoo YD, Banerjee R, Lee SH, Lee MJ..  (2013)  Development and characterization of monomeric N-end rule inhibitors through in vitro model substrates.,  56  (6): [PMID:23432203] [10.1021/jm400046q]

Source

Source(1):

• Scientific Literature