2-Hydroxyethylamino-4,5-dihydro-1,3-benzodiazepine

ID: ALA3978568

PubChem CID: 134151905

Max Phase: Preclinical

Molecular Formula: C11H15N3O

Molecular Weight: 205.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OCCNC1=NCCc2ccccc2N1

Standard InChI:  InChI=1S/C11H15N3O/c15-8-7-13-11-12-6-5-9-3-1-2-4-10(9)14-11/h1-4,15H,5-8H2,(H2,12,13,14)

Standard InChI Key:  BWOIZOZXUSXXSZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.7373  -10.9003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5358  -10.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8873   -9.9797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5358   -9.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7373   -9.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -9.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994  -10.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903   -9.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -9.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813  -10.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903  -10.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0437  -11.3575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8512  -11.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1508  -10.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9583  -10.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  7 11  2  0
  6  8  2  0
 13 14  1  0
 12 13  1  0
 14 15  1  0
  2 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3978568

   ---

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: 205.26

Molecular Weight (Monoisotopic): 205.1215

AlogP: 0.59

#Rotatable Bonds: 2

Polar Surface Area: 56.65

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.07

CX LogP: 0.80

CX LogD: -1.42

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.66

Np Likeness Score: 0.11

References

1. McMullan M, García-Bea A, Miranda-Azpiazu P, Callado LF, Rozas I..  (2016)  Substituted conformationally restricted guanidine derivatives: Probing the α2-adrenoceptors' binding pocket.,  123  [PMID:27474922] [10.1016/j.ejmech.2016.07.011]

Source

Source(1):

• Scientific Literature