2-(2,3-dihydroimidazo[1,2-c]quinazolin-5-yl)-1-phenylethenol

ID: ALA4577796

PubChem CID: 57599744

Max Phase: Preclinical

Molecular Formula: C18H15N3O

Molecular Weight: 289.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O/C(=C\C1=Nc2ccccc2C2=NCCN12)c1ccccc1

Standard InChI:  InChI=1S/C18H15N3O/c22-16(13-6-2-1-3-7-13)12-17-20-15-9-5-4-8-14(15)18-19-10-11-21(17)18/h1-9,12,22H,10-11H2/b16-12-

Standard InChI Key:  CSOOKANMDGHCRH-VBKFSLOCSA-N

Molfile:  

 
     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   18.2368  -13.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2357  -14.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9437  -14.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9419  -12.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6505  -13.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6494  -14.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3556  -14.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0675  -14.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3579  -12.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0668  -13.3912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6754  -12.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3425  -12.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5283  -12.1810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7745  -14.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7731  -15.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4801  -15.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0646  -15.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4769  -16.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1830  -17.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8924  -16.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8912  -15.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1844  -15.4458    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
  5  9  1  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4577796

   (2E)-2-(3,6-dihydro-2H-imidazo[1,2-c]quinazolin-5-ylidene)-1-phenylethanone

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: 289.34

Molecular Weight (Monoisotopic): 289.1215

AlogP: 3.39

#Rotatable Bonds: 2

Polar Surface Area: 48.19

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.00

CX Basic pKa: 4.25

CX LogP: 2.94

CX LogD: 2.93

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.86

Np Likeness Score: -0.42

References

1. Garces AE, Stocks MJ..  (2019)  Class 1 PI3K Clinical Candidates and Recent Inhibitor Design Strategies: A Medicinal Chemistry Perspective.,  62  (10): [PMID:30582807] [10.1021/acs.jmedchem.8b01492]

Source

Source(1):

• Scientific Literature