N-(2-(2-(Cyclopropylmethyl)-6-methoxyquinazolin-4-yl)ethyl)acetamide

ID: ALA4790145

PubChem CID: 162668689

Max Phase: Preclinical

Molecular Formula: C16H19N3O2

Molecular Weight: 285.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2nc(C3CC3)nc(CCNC(C)=O)c2c1

Standard InChI:  InChI=1S/C16H19N3O2/c1-10(20)17-8-7-15-13-9-12(21-2)5-6-14(13)18-16(19-15)11-3-4-11/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,17,20)

Standard InChI Key:  OBBXEJIBJWTYKK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   11.7488  -11.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7477  -12.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4557  -12.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4539  -11.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1625  -11.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1633  -12.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8718  -12.8984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5801  -12.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5754  -11.6654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8662  -11.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0410  -11.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0408  -10.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8619  -10.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5674  -10.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2773  -10.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9828  -10.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6927  -10.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9785   -9.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2921  -12.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7034  -13.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092  -12.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 20 19  1  0
 21 20  1  0
 19 21  1  0
  8 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4790145

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 285.35

Molecular Weight (Monoisotopic): 285.1477

AlogP: 2.19

#Rotatable Bonds: 5

Polar Surface Area: 64.11

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.32

CX LogP: 1.82

CX LogD: 1.82

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.91

Np Likeness Score: -0.82

References

1. Bolteau R,Descamps F,Ettaoussi M,Caignard DH,Delagrange P,Melnyk P,Yous S.  (2020)  Quinazoline and phthalazine derivatives as novel melatonin receptor ligands analogues of agomelatine.,  189  [PMID:32004937] [10.1016/j.ejmech.2020.112078]

Source

Source(1):

• Scientific Literature