2-(3-(4-cyclohexylphenyl)-2-(4-(2-(dimethylamino)ethyl)piperazin-1-yl)-3,4-dihydroquinazolin-4-yl)-N-(4-fluorobenzyl)acetamide

ID: ALA4070816

PubChem CID: 137638499

Max Phase: Preclinical

Molecular Formula: C37H47FN6O

Molecular Weight: 610.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCN1CCN(C2=Nc3ccccc3C(CC(=O)NCc3ccc(F)cc3)N2c2ccc(C3CCCCC3)cc2)CC1

Standard InChI:  InChI=1S/C37H47FN6O/c1-41(2)20-21-42-22-24-43(25-23-42)37-40-34-11-7-6-10-33(34)35(26-36(45)39-27-28-12-16-31(38)17-13-28)44(37)32-18-14-30(15-19-32)29-8-4-3-5-9-29/h6-7,10-19,29,35H,3-5,8-9,20-27H2,1-2H3,(H,39,45)

Standard InChI Key:  FCAZYNLURSNZQE-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4070816

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 610.82

Molecular Weight (Monoisotopic): 610.3795

AlogP: 6.31

#Rotatable Bonds: 9

Polar Surface Area: 54.42

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.02

CX LogP: 6.13

CX LogD: 3.72

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.31

Np Likeness Score: -1.10

References

1. Kim JH, Jeong HR, Jung DW, Yoon HB, Kim SY, Kim HJ, Lee KT, Gadotti VM, Huang J, Zhang FX, Zamponi GW, Lee JY..  (2017)  Synthesis and biological evaluation of fluoro-substituted 3,4-dihydroquinazoline derivatives for cytotoxic and analgesic effects.,  25  (17): [PMID:28720332] [10.1016/j.bmc.2017.07.010]

Source

Source(1):

• Scientific Literature