5-aminomethyl indazole

ID: ALA4784594

Cas Number: 267413-25-2

PubChem CID: 12096223

Product Number: H175944, Order Now?

Max Phase: Preclinical

Molecular Formula: C8H9N3

Molecular Weight: 147.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCc1ccc2[nH]ncc2c1

Standard InChI:  InChI=1S/C8H9N3/c9-4-6-1-2-8-7(3-6)5-10-11-8/h1-3,5H,4,9H2,(H,10,11)

Standard InChI Key:  AQMGFFLBKVOJLW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 11 12  0  0  0  0  0  0  0  0999 V2000
   35.7513   -3.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3384   -4.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7516   -5.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5822   -5.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5786   -3.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9874   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7928   -4.1883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.8819   -3.3704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.1315   -3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5134   -4.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1006   -5.0699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  6  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 10 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4784594

   1H-indazol-5-ylmethanamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 147.18

Molecular Weight (Monoisotopic): 147.0796

AlogP: 1.02

#Rotatable Bonds: 1

Polar Surface Area: 54.70

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.11

CX Basic pKa: 9.16

CX LogP: 0.42

CX LogD: -1.32

Aromatic Rings: 2

Heavy Atoms: 11

QED Weighted: 0.63

Np Likeness Score: -1.46

References

1. Å Nilsson JL,Mallet C,Shionoya K,Blomgren A,Sundin AP,Grundemar L,Boudieu L,Blomqvist A,Eschalier A,Nilsson UJ,Zygmunt PM.  (2021)  Paracetamol analogues conjugated by FAAH induce TRPV1-mediated antinociception without causing acute liver toxicity.,  213  [PMID:33257173] [10.1016/j.ejmech.2020.113042]

Source

Source(1):

• Scientific Literature