N-(1-Benzylpiperidin-4-yl)-7-benzyloxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine

ID: ALA4547807

PubChem CID: 122580326

Max Phase: Preclinical

Molecular Formula: C37H40N6O

Molecular Weight: 584.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(COc2ccc3c(NC4CCN(Cc5ccccc5)CC4)nc(N4CCN(c5ccccc5)CC4)nc3c2)cc1

Standard InChI:  InChI=1S/C37H40N6O/c1-4-10-29(11-5-1)27-41-20-18-31(19-21-41)38-36-34-17-16-33(44-28-30-12-6-2-7-13-30)26-35(34)39-37(40-36)43-24-22-42(23-25-43)32-14-8-3-9-15-32/h1-17,26,31H,18-25,27-28H2,(H,38,39,40)

Standard InChI Key:  ZKIYGBINMVHWDJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4547807

   ---

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: 584.77

Molecular Weight (Monoisotopic): 584.3264

AlogP: 6.61

#Rotatable Bonds: 9

Polar Surface Area: 56.76

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.71

CX LogP: 7.34

CX LogD: 5.91

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.21

Np Likeness Score: -1.27

References

1. Bouchut A, Rotili D, Pierrot C, Valente S, Lafitte S, Schultz J, Hoglund U, Mazzone R, Lucidi A, Fabrizi G, Pechalrieu D, Arimondo PB, Skinner-Adams TS, Chua MJ, Andrews KT, Mai A, Khalife J..  (2019)  Identification of novel quinazoline derivatives as potent antiplasmodial agents.,  161  [PMID:30366254] [10.1016/j.ejmech.2018.10.041]

Source

Source(1):

• Scientific Literature