N-(1-(2-aminophenyl)ethyl)-2-(piperazin-1-yl)quinazolin-4-amine

ID: ALA4872159

PubChem CID: 164618655

Max Phase: Preclinical

Molecular Formula: C20H24N6

Molecular Weight: 348.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(Nc1nc(N2CCNCC2)nc2ccccc12)c1ccccc1N

Standard InChI:  InChI=1S/C20H24N6/c1-14(15-6-2-4-8-17(15)21)23-19-16-7-3-5-9-18(16)24-20(25-19)26-12-10-22-11-13-26/h2-9,14,22H,10-13,21H2,1H3,(H,23,24,25)

Standard InChI Key:  ODDCYPLPFHCGDJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   23.5362  -20.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5350  -21.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2431  -22.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2413  -20.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9499  -20.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9507  -21.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6592  -22.0567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3675  -21.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3627  -20.8237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6536  -20.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0744  -22.0473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0756  -22.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7809  -23.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4894  -22.8633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4882  -22.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7784  -21.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6493  -19.6032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3548  -19.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3505  -18.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0647  -19.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0565  -17.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0526  -17.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3421  -16.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6343  -17.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6418  -17.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9386  -18.3929    0.0000 N   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
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  8 11  1  0
 10 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4872159

   ---

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: 348.45

Molecular Weight (Monoisotopic): 348.2062

AlogP: 2.79

#Rotatable Bonds: 4

Polar Surface Area: 79.10

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.70

CX LogP: 3.06

CX LogD: 1.74

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -1.19

References

1. Hu X, Chen CZ, Xu M, Hu Z, Guo H, Itkin Z, Shinn P, Ivin P, Leek M, Liang TJ, Shen M, Zheng W, Hall MD..  (2021)  Discovery of Small Molecule Entry Inhibitors Targeting the Fusion Peptide of SARS-CoV-2 Spike Protein.,  12  (8.0): [PMID:34394844] [10.1021/acsmedchemlett.1c00263]

Source

Source(1):

• Scientific Literature