4-((1-benzylpiperidin-4-yl)amino)-6-methoxy-2-(4-phenylpiperazin-1-yl)quinazolin-7-ol

ID: ALA4537137

PubChem CID: 137028680

Max Phase: Preclinical

Molecular Formula: C31H36N6O2

Molecular Weight: 524.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCN(c4ccccc4)CC3)nc2cc1O

Standard InChI:  InChI=1S/C31H36N6O2/c1-39-29-20-26-27(21-28(29)38)33-31(37-18-16-36(17-19-37)25-10-6-3-7-11-25)34-30(26)32-24-12-14-35(15-13-24)22-23-8-4-2-5-9-23/h2-11,20-21,24,38H,12-19,22H2,1H3,(H,32,33,34)

Standard InChI Key:  HLCTXDGPRCMXBV-UHFFFAOYSA-N

Molfile:  

 
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   14.7803  -23.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4537137

   ---

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: 524.67

Molecular Weight (Monoisotopic): 524.2900

AlogP: 4.75

#Rotatable Bonds: 7

Polar Surface Area: 76.99

Molecular Species: ZWITTERION

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.76

CX Basic pKa: 9.16

CX LogP: 3.74

CX LogD: 2.94

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.36

Np Likeness Score: -1.02

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