SID24276452

ID: ALA1604785

PubChem CID: 5297177

Max Phase: Preclinical

Molecular Formula: C11H13N5O

Molecular Weight: 231.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(NC(=O)CCn2cnnn2)c1

Standard InChI:  InChI=1S/C11H13N5O/c1-9-3-2-4-10(7-9)13-11(17)5-6-16-8-12-14-15-16/h2-4,7-8H,5-6H2,1H3,(H,13,17)

Standard InChI Key:  KBONDIPTLPBXHU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.1154    0.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -0.3055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -0.3055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    0.0300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -0.5830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212   -1.2975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443    0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154    0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136    0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143   -1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991   -0.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588   -0.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443    0.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    0.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877   -0.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0
  2  4  1  0
  2  9  1  0
  2 10  1  0
  3  7  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6 10  2  0
  7 12  2  0
  7 14  1  0
  8 11  1  0
  9 11  1  0
 12 13  1  0
 13 15  2  0
 13 17  1  0
 14 16  2  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604785

   N-(3-methylphenyl)-3-(1H-tetrazol-1-yl)propanamide

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: 231.26

Molecular Weight (Monoisotopic): 231.1120

AlogP: 1.01

#Rotatable Bonds: 4

Polar Surface Area: 72.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.02

CX LogD: 1.02

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.85

Np Likeness Score: -3.09

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays