4-(1H-indol-3-yl)-2-(p-tolyl)quinazoline-3-oxide

ID: ALA4748951

PubChem CID: 162649277

Max Phase: Preclinical

Molecular Formula: C23H17N3O

Molecular Weight: 351.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nc3ccccc3c(-c3c[nH]c4ccccc34)[n+]2[O-])cc1

Standard InChI:  InChI=1S/C23H17N3O/c1-15-10-12-16(13-11-15)23-25-21-9-5-3-7-18(21)22(26(23)27)19-14-24-20-8-4-2-6-17(19)20/h2-14,24H,1H3

Standard InChI Key:  QPDWLHZBRIXLOY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.3433   -5.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3422   -6.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544   -6.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620   -6.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746   -6.6828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1870   -6.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1823   -5.4416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690   -5.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8916   -5.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4631   -4.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1257   -3.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8691   -2.9517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7953   -3.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0478   -2.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967   -2.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6971   -2.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516   -3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0002   -3.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8927   -6.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8953   -7.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6041   -7.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3109   -7.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3043   -6.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5949   -6.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0211   -7.8852    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
  9 11  1  0
 12 13  2  0
 13 14  1  0
 14 16  1  0
 15 12  1  0
 10 12  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  8 21  1  0
 24 27  1  0
M  CHG  2   9   1  11  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4748951

   ---

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: 351.41

Molecular Weight (Monoisotopic): 351.1372

AlogP: 4.99

#Rotatable Bonds: 2

Polar Surface Area: 55.62

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.34

CX Basic pKa: ┄

CX LogP: 4.91

CX LogD: 4.91

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.36

Np Likeness Score: -0.41

References

1. Wang Y,Liu Y,Yang Q,Mao X,Chai WM,Peng Y.  (2020)  Study on the interaction between 4-(1H-indol-3-yl)-2-(p-tolyl)quinazoline-3-oxide and human serum albumin.,  28  (21.0): [PMID:33065445] [10.1016/j.bmc.2020.115720]

Source

Source(1):

• Scientific Literature