6-Propyl-6H-8,10-dioxa-6-aza-benzo[a]cyclopenta[h]fluorene-5,12-dione

ID: ALA362157

Chembl Id: CHEMBL362157

PubChem CID: 11393445

Max Phase: Preclinical

Molecular Formula: C20H15NO4

Molecular Weight: 333.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCn1c2c(c3ccccc3c1=O)C(=O)c1cc3c(cc1-2)OCO3

Standard InChI:  InChI=1S/C20H15NO4/c1-2-7-21-18-13-8-15-16(25-10-24-15)9-14(13)19(22)17(18)11-5-3-4-6-12(11)20(21)23/h3-6,8-9H,2,7,10H2,1H3

Standard InChI Key:  PWZSWARFJDGWPT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA362157

   5,9-methylenedioxy-5,11-dioxo-6-propyl-11H-inden o[1,2-c]isoquinoline

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: 333.34

Molecular Weight (Monoisotopic): 333.1001

AlogP: 3.35

#Rotatable Bonds: 2

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.62

CX LogD: 2.62

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.56

Np Likeness Score: 0.10

References

1. Nagarajan M, Morrell A, Fort BC, Meckley MR, Antony S, Kohlhagen G, Pommier Y, Cushman M..  (2004)  Synthesis and anticancer activity of simplified indenoisoquinoline topoisomerase I inhibitors lacking substituents on the aromatic rings.,  47  (23): [PMID:15509164] [10.1021/jm040025z]

Source

Source(1):

• Scientific Literature