ID: ALA359585

Max Phase: Preclinical

Molecular Formula: C22H19F3N4O4

Molecular Weight: 346.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C20H18N4O2.C2HF3O2/c21-20(22)23-10-5-11-24-17-13-7-2-3-8-14(13)18(25)16(17)12-6-1-4-9-15(12)19(24)26;3-2(4,5)1(6)7/h1-4,6-9H,5,10-11H2,(H4,21,22,23);(H,6,7)

Standard InChI Key:  MECYMJPEQHSCNZ-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: 346.39

Molecular Weight (Monoisotopic): 346.1430

AlogP: 2.09

#Rotatable Bonds: 4

Polar Surface Area: 100.97

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 11.93

CX LogP: 1.05

CX LogD: -1.37

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.30

Np Likeness Score: 0.03

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