ID: ALA2448450

Max Phase: Preclinical

Molecular Formula: C6H12BrN3Se

Molecular Weight: 204.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  Br.Cc1nc(N)[se]c1CCN

Standard InChI:  InChI=1S/C6H11N3Se.BrH/c1-4-5(2-3-7)10-6(8)9-4;/h2-3,7H2,1H3,(H2,8,9);1H

Standard InChI Key:  XIRANHDLLMFWMH-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

Properties

Molecular Weight: 204.13

Molecular Weight (Monoisotopic): 205.0118

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. van der Goot H, Eriks JC, Leurs R, Timmerman H.  (1994)  Amselamine, a new selective histamine H2-receptor agonist,  4  (16): [10.1016/S0960-894X(01)80533-3]

Source

Source(1):

• Scientific Literature