3-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-2-(4-dimethylamino-phenyl)-8-methoxy-3H-quinazolin-4-one

ID: ALA152651

Cas Number: 446293-88-5

PubChem CID: 44369087

Max Phase: Preclinical

Molecular Formula: C30H34N4O4

Molecular Weight: 514.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3c(OC)cccc3c1=O)CC2

Standard InChI:  InChI=1S/C30H34N4O4/c1-32(2)23-11-9-20(10-12-23)29-31-28-24(7-6-8-25(28)36-3)30(35)34(29)16-15-33-14-13-21-17-26(37-4)27(38-5)18-22(21)19-33/h6-12,17-18H,13-16,19H2,1-5H3

Standard InChI Key:  SNBOOGYQLOCZID-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA152651

   4(3h)-Quinazolinone,3-[2-(3,4-dihydro-6,7-dimethoxy-2(1h)-isoquinolinyl)ethyl]-2-[4-(dimethylamino)phenyl]-8-methoxy-

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: 514.63

Molecular Weight (Monoisotopic): 514.2580

AlogP: 4.21

#Rotatable Bonds: 8

Polar Surface Area: 69.06

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.86

CX LogP: 4.27

CX LogD: 4.16

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: -0.98

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