2-Benzylamino-1-propyl-1,4-dihydroquinazoline

ID: ALA3986997

PubChem CID: 134156428

Max Phase: Preclinical

Molecular Formula: C18H21N3

Molecular Weight: 279.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCN1C(NCc2ccccc2)=NCc2ccccc21

Standard InChI:  InChI=1S/C18H21N3/c1-2-12-21-17-11-7-6-10-16(17)14-20-18(21)19-13-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,19,20)

Standard InChI Key:  GAWVUMJSGXMJIR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.3136   -4.5988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202   -4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0235   -3.3759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3161   -2.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095   -3.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020   -2.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -3.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880   -4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954   -4.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061   -4.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3102   -5.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -5.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143   -6.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276   -4.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4342   -4.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1416   -4.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -5.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8457   -5.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5565   -5.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5598   -4.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8524   -4.2004    0.0000 C   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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  1  0
  5 10  2  0
 11 12  1  0
 12 13  1  0
  1 11  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 14 15  1  0
  2 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3986997

   ---

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: 279.39

Molecular Weight (Monoisotopic): 279.1735

AlogP: 3.56

#Rotatable Bonds: 4

Polar Surface Area: 27.63

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.14

CX LogP: 3.97

CX LogD: 1.73

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.93

Np Likeness Score: -0.86

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