ID: ALA5281715

Max Phase: Preclinical

Molecular Formula: C62H48N4O8S2

Molecular Weight: 1041.22

Representations

Canonical SMILES:  C=CCC/C=C/c1ccc2oc(=O)c(-c3csc(N4C(=O)c5ccc6c7c(ccc(c57)C4=O)C(=O)N(c4nc(-c5cc7c(/C=C/CCC=C)c(/C=C/CCC=C)ccc7oc5=O)cs4)C6=O)n3)cc2c1/C=C/CCC=C

Standard InChI:  InChI=1S/C62H48N4O8S2/c1-5-9-13-17-21-37-25-31-51-45(39(37)23-19-15-11-7-3)33-47(59(71)73-51)49-35-75-61(63-49)65-55(67)41-27-29-43-54-44(30-28-42(53(41)54)56(65)68)58(70)66(57(43)69)62-64-50(36-76-62)48-34-46-40(24-20-16-12-8-4)38(22-18-14-10-6-2)26-32-52(46)74-60(48)72/h5-8,17-36H,1-4,9-16H2/b21-17+,22-18+,23-19+,24-20+

Standard InChI Key:  GICSWUNVNYLZRU-OKNOEDMOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1041.22

Molecular Weight (Monoisotopic): 1040.2914

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Tomczyk MD, Walczak KZ..  (2018)  l,8-Naphthalimide based DNA intercalators and anticancer agents. A systematic review from 2007 to 2017.,  159  [PMID:30312931] [10.1016/j.ejmech.2018.09.055]

Source

Source(1):

• Scientific Literature