ID: ALA331384

Max Phase: Preclinical

Molecular Formula: C18H12ClNO2

Molecular Weight: 309.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCl

Standard InChI:  InChI=1S/C18H12ClNO2/c19-9-10-20-16-12-6-2-3-7-13(12)17(21)15(16)11-5-1-4-8-14(11)18(20)22/h1-8H,9-10H2

Standard InChI Key:  RESNWEMOYNPNCB-UHFFFAOYSA-N

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

Properties

Molecular Weight: 309.75

Molecular Weight (Monoisotopic): 309.0557

AlogP: 3.45

#Rotatable Bonds: 2

Polar Surface Area: 39.07

Molecular Species:

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.53

Np Likeness Score: 0.03

References

1. Cushman M, Jayaraman M, Vroman JA, Fukunaga AK, Fox BM, Kohlhagen G, Strumberg D, Pommier Y..  (2000)  Synthesis of new indeno[1,2-c]isoquinolines: cytotoxic non-camptothecin topoisomerase I inhibitors.,  43  (20): [PMID:11020283] [10.1021/jm000029d]

2. 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