3-[2-(4-Benzyl-piperazin-1-yl)-ethyl]-2-(4-dimethylamino-phenyl)-3H-quinazolin-4-one

ID: ALA357996

PubChem CID: 44369247

Max Phase: Preclinical

Molecular Formula: C29H33N5O

Molecular Weight: 467.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(-c2nc3ccccc3c(=O)n2CCN2CCN(Cc3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C29H33N5O/c1-31(2)25-14-12-24(13-15-25)28-30-27-11-7-6-10-26(27)29(35)34(28)21-20-32-16-18-33(19-17-32)22-23-8-4-3-5-9-23/h3-15H,16-22H2,1-2H3

Standard InChI Key:  FYNPNAQICGVBPO-UHFFFAOYSA-N

Molfile:  

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 34 35  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA357996

   3-[2-(4-Benzyl-piperazin-1-yl)-ethyl]-2-(4-dimethylamino-phenyl)-3H-quinazolin-4-one

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: 467.62

Molecular Weight (Monoisotopic): 467.2685

AlogP: 3.95

#Rotatable Bonds: 7

Polar Surface Area: 44.61

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.73

CX LogP: 4.55

CX LogD: 4.05

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -1.33

References

1. Wang S, Ryder H, Pretswell I, Depledge P, Milton J, Hancox TC, Dale I, Dangerfield W, Charlton P, Faint R, Dodd R, Hassan S..  (2002)  Studies on quinazolinones as dual inhibitors of Pgp and MRP1 in multidrug resistance.,  12  (4): [PMID:11844674] [10.1016/s0960-894x(01)00804-6]

Source

Source(1):

• Scientific Literature