SID24724299

ID: ALA1603087

Cas Number: 101832-73-9

PubChem CID: 59003

Max Phase: Preclinical

Molecular Formula: C10H12N2

Molecular Weight: 160.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1[nH]c2c(N)cccc2c1C

Standard InChI:  InChI=1S/C10H12N2/c1-6-7(2)12-10-8(6)4-3-5-9(10)11/h3-5,12H,11H2,1-2H3

Standard InChI Key:  SRBIHKSWFZJZFZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0
  1  6  1  0
  2  7  1  0
  3  4  2  0
  3  7  1  0
  4  5  1  0
  4  8  1  0
  5  6  2  0
  5 11  1  0
  6 12  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1603087

   2,3-dimethyl-1H-indol-7-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: 160.22

Molecular Weight (Monoisotopic): 160.1000

AlogP: 2.37

#Rotatable Bonds: ┄

Polar Surface Area: 41.81

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.34

CX LogP: 1.96

CX LogD: 1.95

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.57

Np Likeness Score: -0.76

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays