SID4241826

ID: ALA1601490

PubChem CID: 3236749

Max Phase: Preclinical

Molecular Formula: C20H17N3O3

Molecular Weight: 347.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCc1cccnc1)C1c2ccccc2C(=O)N1Cc1ccco1

Standard InChI:  InChI=1S/C20H17N3O3/c24-19(22-12-14-5-3-9-21-11-14)18-16-7-1-2-8-17(16)20(25)23(18)13-15-6-4-10-26-15/h1-11,18H,12-13H2,(H,22,24)

Standard InChI Key:  QLNGKZGITSQEFS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.4914    1.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844   -1.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595    1.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614    0.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434   -1.7312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376   -4.5267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463   -0.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    1.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914   -1.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599    0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966    1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -2.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405   -3.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536    2.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681    1.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -3.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475   -2.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6995   -3.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446   -4.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0
  2 11  2  0
  3 15  1  0
  3 21  1  0
  4  7  1  0
  4 10  1  0
  4 12  1  0
  5 11  1  0
  5 19  1  0
  6 23  2  0
  6 26  1  0
  7  8  1  0
  7 11  1  0
  8  9  1  0
  8 13  2  0
  9 10  1  0
  9 14  2  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  2  0
 16 17  2  0
 18 22  1  0
 19 20  1  0
 20 23  1  0
 20 24  2  0
 21 22  2  0
 24 25  1  0
 25 26  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1601490

   2-(2-furylmethyl)-3-oxo-N-(pyridin-3-ylmethyl)isoindoline-1-carboxamide

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: 347.37

Molecular Weight (Monoisotopic): 347.1270

AlogP: 2.69

#Rotatable Bonds: 5

Polar Surface Area: 75.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.22

CX Basic pKa: 4.82

CX LogP: 1.42

CX LogD: 1.42

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: -1.53

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays