SID103904666

ID: ALA1970709

PubChem CID: 24768216

Max Phase: Preclinical

Molecular Formula: C15H13BrN4O

Molecular Weight: 345.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCc1ccc(Br)cc1)Nc1ccc2[nH]ncc2c1

Standard InChI:  InChI=1S/C15H13BrN4O/c16-12-3-1-10(2-4-12)8-17-15(21)19-13-5-6-14-11(7-13)9-18-20-14/h1-7,9H,8H2,(H,18,20)(H2,17,19,21)

Standard InChI Key:  NPLQZQGAZAUUTB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.4302    0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    3.1424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    1.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0
  2 14  2  0
  3  5  1  0
  3  8  1  0
  4  9  1  0
  4 14  1  0
  5 12  2  0
  6 14  1  0
  6 16  1  0
  7  8  1  0
  7 10  2  0
  7 12  1  0
  8 11  2  0
  9 10  1  0
  9 13  2  0
 11 13  1  0
 15 16  1  0
 15 17  2  0
 15 18  1  0
 17 20  1  0
 18 21  2  0
 19 20  2  0
 19 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1970709

   1-[(4-bromophenyl)methyl]-3-1H-indazol-5-ylurea

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: 345.20

Molecular Weight (Monoisotopic): 344.0273

AlogP: 3.65

#Rotatable Bonds: 3

Polar Surface Area: 69.81

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.13

CX Basic pKa: 1.70

CX LogP: 2.92

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: -2.19

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays