SID14744540

ID: ALA1604001

PubChem CID: 2078085

Max Phase: Preclinical

Molecular Formula: C16H17N3O5

Molecular Weight: 331.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2)no1

Standard InChI:  InChI=1S/C16H17N3O5/c1-10-8-13(19-24-10)18-14(20)9-23-16(22)11(2)17-15(21)12-6-4-3-5-7-12/h3-8,11H,9H2,1-2H3,(H,17,21)(H,18,19,20)/t11-/m0/s1

Standard InChI Key:  UOPDJQXOEGHYAQ-NSHDSACASA-N

Molfile:  

     RDKit          2D

 24 25  0  0  1  0  0  0  0  0999 V2000
    6.6705   -4.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -3.1630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -3.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050   -1.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484   -3.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628   -2.7505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8635   -3.9835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760   -2.7505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773   -3.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905   -3.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -3.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0830   -3.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5310   -2.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -2.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050   -2.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484   -3.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339   -2.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -3.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905   -3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9035   -3.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819   -2.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -1.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819   -1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1 12  1  0
  2 15  1  0
  2 17  1  0
  3 11  2  0
  4 15  2  0
  5 16  2  0
  6  9  1  0
  6 16  1  0
  7  9  2  0
  8 10  1  0
  8 11  1  0
  9 13  1  0
 10 15  1  0
 10 20  1  6
 11 14  1  0
 12 13  2  0
 12 21  1  0
 14 18  2  0
 14 19  1  0
 16 17  1  0
 18 22  1  0
 19 23  2  0
 22 24  2  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604001

   [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2S)-2-benzamidopropanoate

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: 331.33

Molecular Weight (Monoisotopic): 331.1168

AlogP: 1.28

#Rotatable Bonds: 6

Polar Surface Area: 110.53

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.69

CX Basic pKa: ┄

CX LogP: 1.31

CX LogD: 1.29

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.77

Np Likeness Score: -1.93

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays