ID: ALA5275609

Max Phase: Preclinical

Molecular Formula: C40H20N4O10S2

Molecular Weight: 780.75

Representations

Canonical SMILES:  COc1cccc2cc(-c3csc(N4C(=O)c5ccc6c7c(ccc(c57)C4=O)C(=O)N(c4nc(-c5cc7cccc(OC)c7oc5=O)cs4)C6=O)n3)c(=O)oc12

Standard InChI:  InChI=1S/C40H20N4O10S2/c1-51-27-7-3-5-17-13-23(37(49)53-31(17)27)25-15-55-39(41-25)43-33(45)19-9-11-21-30-22(12-10-20(29(19)30)34(43)46)36(48)44(35(21)47)40-42-26(16-56-40)24-14-18-6-4-8-28(52-2)32(18)54-38(24)50/h3-16H,1-2H3

Standard InChI Key:  RKEWXLJMERHGAT-UHFFFAOYSA-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: 780.75

Molecular Weight (Monoisotopic): 780.0621

AlogP: 6.92

#Rotatable Bonds: 6

Polar Surface Area: 179.42

Molecular Species: NEUTRAL

HBA: 14

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.27

CX LogD: 6.27

Aromatic Rings: 8

Heavy Atoms: 56

QED Weighted: 0.13

Np Likeness Score: -0.41

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