SID7969856

ID: ALA1485577

Cas Number: 16363-53-4

PubChem CID: 542899

Max Phase: Preclinical

Molecular Formula: C13H11N3O

Molecular Weight: 225.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccc(-c2nc3ccc(N)cc3o2)cc1

Standard InChI:  InChI=1S/C13H11N3O/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13/h1-7H,14-15H2

Standard InChI Key:  IBKFNGCWUPNUHY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    1.5447   -0.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    0.7152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -0.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    0.0477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293   -0.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438    0.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582   -0.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582    0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778    0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  1  7  1  0
  2  6  1  0
  2  7  2  0
  3 11  1  0
  4 15  1  0
  5  6  1  0
  5  9  2  0
  6 10  2  0
  7  8  1  0
  8 13  2  0
  8 14  1  0
  9 11  1  0
 10 12  1  0
 11 12  2  0
 13 16  1  0
 14 17  2  0
 15 16  2  0
 15 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1485577

   2-(4-Aminophenyl)-1,3-benzoxazol-6-amine

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: 225.25

Molecular Weight (Monoisotopic): 225.0902

AlogP: 2.66

#Rotatable Bonds: 1

Polar Surface Area: 78.07

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.03

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.62

Np Likeness Score: -1.08

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays