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

ID: ALA188597

Chembl Id: CHEMBL188597

PubChem CID: 11209373

Max Phase: Preclinical

Molecular Formula: C19H13NO4

Molecular Weight: 319.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1c2c(c3ccccc3c1=O)C(=O)c1cc3c(cc1-2)OCO3

Standard InChI:  InChI=1S/C19H13NO4/c1-2-20-17-12-7-14-15(24-9-23-14)8-13(12)18(21)16(17)10-5-3-4-6-11(10)19(20)22/h3-8H,2,9H2,1H3

Standard InChI Key:  RSGQNTXPLZQTCP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA188597

   20-Ethyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione

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: 319.32

Molecular Weight (Monoisotopic): 319.0845

AlogP: 2.96

#Rotatable Bonds: 1

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: 2.10

CX LogD: 2.10

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.54

Np Likeness Score: 0.09

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