2-(6-Fluoro-1H-indol-3-yl)-2-(hydroxyamino)ethanamine dihydrochloride

ID: ALA3216767

Chembl Id: CHEMBL3216767

PubChem CID: 90664966

Max Phase: Preclinical

Molecular Formula: C10H14Cl2FN3O

Molecular Weight: 209.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.NCC(NO)c1c[nH]c2cc(F)ccc12

Standard InChI:  InChI=1S/C10H12FN3O.2ClH/c11-6-1-2-7-8(10(4-12)14-15)5-13-9(7)3-6;;/h1-3,5,10,13-15H,4,12H2;2*1H

Standard InChI Key:  JWNCUBWGGUEXOB-UHFFFAOYSA-N

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: 209.22

Molecular Weight (Monoisotopic): 209.0964

AlogP: 1.29

#Rotatable Bonds: 3

Polar Surface Area: 74.07

Molecular Species: BASE

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.53

CX LogP: 0.71

CX LogD: -0.44

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.58

Np Likeness Score: -0.48

References

1. Burchak ON, Pihive EL, Maigre L, Guinchard X, Bouhours P, Jolivalt C, Schneider D, Maurin M, Giglione C, Meinnel T, Paris JM, Denis JN..  (2011)  Synthesis and evaluation of 1-(1H-indol-3-yl)ethanamine derivatives as new antibacterial agents.,  19  (10): [PMID:21515059] [10.1016/j.bmc.2011.03.060]

Source

Source(1):

• Scientific Literature