methyl 2-(2-aminobenzamido)propanoate

ID: ALA4088758

Cas Number: 10167-38-1

PubChem CID: 61496304

Max Phase: Preclinical

Molecular Formula: C11H14N2O3

Molecular Weight: 222.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)C(C)NC(=O)c1ccccc1N

Standard InChI:  InChI=1S/C11H14N2O3/c1-7(11(15)16-2)13-10(14)8-5-3-4-6-9(8)12/h3-7H,12H2,1-2H3,(H,13,14)

Standard InChI Key:  XPOUMUDJXBEZHG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   11.7692   -7.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7681   -8.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4828   -9.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1993   -8.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1964   -7.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4810   -7.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9144   -9.1423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9093   -7.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6253   -7.8950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9062   -6.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3382   -7.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0542   -7.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7671   -7.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0573   -8.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4832   -7.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3351   -6.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 11 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4088758

   N-(2-Aminobenzoyl)alanine methyl ester

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: 222.24

Molecular Weight (Monoisotopic): 222.1004

AlogP: 0.56

#Rotatable Bonds: 3

Polar Surface Area: 81.42

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.75

CX LogP: 1.06

CX LogD: 1.06

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.58

Np Likeness Score: -0.69

References

1. Khattab SN, Haiba NS, Asal AM, Bekhit AA, Guemei AA, Amer A, El-Faham A..  (2017)  Study of antileishmanial activity of 2-aminobenzoyl amino acid hydrazides and their quinazoline derivatives.,  27  (4): [PMID:28087274] [10.1016/j.bmcl.2017.01.003]

Source

Source(1):

• Scientific Literature