SID24814017

ID: ALA1604811

PubChem CID: 98101

Max Phase: Preclinical

Molecular Formula: C19H20N2O5

Molecular Weight: 356.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C19H20N2O5/c22-17(23)12-20-18(24)16(11-14-7-3-1-4-8-14)21-19(25)26-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,24)(H,21,25)(H,22,23)

Standard InChI Key:  OEIUAJRTESSOCC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.3059   -3.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481   -4.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915   -2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098   -3.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770   -3.2975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -2.8850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -2.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481   -3.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481   -1.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915   -2.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481   -0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349   -3.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204   -2.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809   -3.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809   -1.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4493   -2.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349   -4.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809   -0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -2.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1638   -3.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4493   -4.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1638   -4.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  1 16  1  0
  2  9  2  0
  3 12  2  0
  4 23  2  0
  5 23  1  0
  6  8  1  0
  6 12  1  0
  7  9  1  0
  7 17  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 13  2  0
 11 14  1  0
 13 18  1  0
 14 19  2  0
 15 16  1  0
 15 20  2  0
 15 21  1  0
 17 23  1  0
 18 22  2  0
 19 22  1  0
 20 24  1  0
 21 25  2  0
 24 26  2  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604811

   2-(2-{[(Benzyloxy)carbonyl]amino}-3-phenylpropanamido)acetic acid

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: 356.38

Molecular Weight (Monoisotopic): 356.1372

AlogP: 1.72

#Rotatable Bonds: 8

Polar Surface Area: 104.73

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.69

CX Basic pKa: ┄

CX LogP: 2.13

CX LogD: -1.17

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -0.25

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays