SID144188109

ID: ALA3187005

PubChem CID: 24014121

Max Phase: Preclinical

Molecular Formula: C15H17N5O3

Molecular Weight: 315.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN=[N+]=[N-]

Standard InChI:  InChI=1S/C15H17N5O3/c1-2-23-15(22)13(19-14(21)9-18-20-16)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8,13,17H,2,7,9H2,1H3,(H,19,21)/t13-/m0/s1

Standard InChI Key:  MWWPHJMXSSKQGA-ZDUSSCGKSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  1  0  0  0  0  0999 V2000
    4.1577   -2.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -1.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721   -3.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -0.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5866   -1.9384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0156   -2.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7300   -3.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445   -3.5884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714    0.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577   -0.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    0.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721   -1.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721   -0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040   -0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235    1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577   -1.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095    1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3685    1.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5866   -2.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3011   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0
  1 22  1  0
  2 16  2  0
  3 19  2  0
  4 11  1  0
  4 14  1  0
 12  5  1  6
  5 19  1  0
  6  7  2  0
  6 21  1  0
  7  8  2  0
  9 10  1  0
  9 11  2  0
  9 15  1  0
 10 13  1  0
 10 14  2  0
 11 17  1  0
 12 13  1  0
 12 16  1  0
 15 18  2  0
 17 20  2  0
 18 20  1  0
 19 21  1  0
 22 23  1  0
M  CHG  2   7   1   8  -1
M  END

Alternative Forms

1. Parent:

   

   ALA3187005

   ethyl (2S)-2-[(2-azidoacetyl)amino]-3-(1H-indol-3-yl)propanoate

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: 315.33

Molecular Weight (Monoisotopic): 315.1331

AlogP: 2.07

#Rotatable Bonds: 7

Polar Surface Area: 119.95

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.14

CX Basic pKa: ┄

CX LogP: 1.50

CX LogD: 1.39

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.35

Np Likeness Score: -0.18

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays