4-(4,9-dimethoxy-10H-indolo[3,2-b]quinolin-11-yl)-N-(2-(dimethylamino)ethyl)benzamide

ID: ALA1760432

PubChem CID: 54580018

Max Phase: Preclinical

Molecular Formula: C28H28N4O3

Molecular Weight: 468.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc2c(-c3ccc(C(=O)NCCN(C)C)cc3)c3[nH]c4c(OC)cccc4c3nc12

Standard InChI:  InChI=1S/C28H28N4O3/c1-32(2)16-15-29-28(33)18-13-11-17(12-14-18)23-19-7-5-9-21(34-3)24(19)30-26-20-8-6-10-22(35-4)25(20)31-27(23)26/h5-14,31H,15-16H2,1-4H3,(H,29,33)

Standard InChI Key:  MOVIGIKVZNZDAB-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1760432

   4-(4,9-dimethoxy-10H-indolo[3,2-b]quinolin-11-yl)-N-[2-(dimethylamino)ethyl]benzamide

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: 468.56

Molecular Weight (Monoisotopic): 468.2161

AlogP: 4.84

#Rotatable Bonds: 7

Polar Surface Area: 79.48

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.30

CX Basic pKa: 8.51

CX LogP: 4.06

CX LogD: 2.92

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -0.49

References

1. Riechert-Krause F, Eick A, Grünert R, Bednarski PJ, Weisz K..  (2011)  In vitro anticancer activity and evaluation of DNA duplex binding affinity of phenyl-substituted indoloquinolines.,  21  (8): [PMID:21414783] [10.1016/j.bmcl.2011.02.088]

Source

Source(1):

• Scientific Literature