SID4260478

ID: ALA1604080

PubChem CID: 1250369

Max Phase: Preclinical

Molecular Formula: C17H16N2O

Molecular Weight: 264.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCn1cccc1)c1cccc2ccccc12

Standard InChI:  InChI=1S/C17H16N2O/c20-17(18-10-13-19-11-3-4-12-19)16-9-5-7-14-6-1-2-8-15(14)16/h1-9,11-12H,10,13H2,(H,18,20)

Standard InChI Key:  NBXRSBSESPCYPV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.3699    0.3446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554    1.5821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880    1.1696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843    2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843    1.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7988    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7988    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5133    2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7988    3.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5133    1.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699    3.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843    4.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735    1.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417    1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7937    0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0
  2  7  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4  5  1  0
  4  6  1  0
  4  9  2  0
  5  7  1  0
  5  8  2  0
  6 10  1  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 10 12  2  0
 11 14  1  0
 13 14  2  0
 15 16  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604080

   N-[2-(1H-pyrrol-1-yl)ethyl]naphthalene-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: 264.33

Molecular Weight (Monoisotopic): 264.1263

AlogP: 3.07

#Rotatable Bonds: 4

Polar Surface Area: 34.03

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -1.41

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays