2-(3-Methoxy-5-nitro-1H-indazol-1-yl)ethan-1-amine

ID: ALA5285910

Chembl Id: CHEMBL5285910

Max Phase: Preclinical

Molecular Formula: C10H12N4O3

Molecular Weight: 236.23

Names and Identifiers

Canonical SMILES:  COc1nn(CCN)c2ccc([N+](=O)[O-])cc12

Standard InChI:  InChI=1S/C10H12N4O3/c1-17-10-8-6-7(14(15)16)2-3-9(8)13(12-10)5-4-11/h2-3,6H,4-5,11H2,1H3

Standard InChI Key:  BOFNMENLBWVJKZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285910

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 236.23

Molecular Weight (Monoisotopic): 236.0909

AlogP: 0.91

#Rotatable Bonds: 4

Polar Surface Area: 96.21

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.63

CX LogP: 1.00

CX LogD: -1.17

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.63

Np Likeness Score: -1.64

References

1. Fernando da Silva Santos-Júnior P, Rocha Silva L, José Quintans-Júnior L, Ferreira da Silva-Júnior E..  (2022)  Nitro compounds against trypanosomatidae parasites: Heroes or villains?,  75  [PMID:36030001] [10.1016/j.bmcl.2022.128930]

Source

Source(1):

• Scientific Literature