ID: ALA5283184

Max Phase: Preclinical

Molecular Formula: C38H12Cl4N4O8S2

Molecular Weight: 858.48

Names and Identifiers

Canonical SMILES:  O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1nc(-c2cc4cc(Cl)cc(Cl)c4oc2=O)cs1)C(=O)N(c1nc(-c2cc4cc(Cl)cc(Cl)c4oc2=O)cs1)C3=O

Standard InChI:  InChI=1S/C38H12Cl4N4O8S2/c39-15-5-13-7-21(35(51)53-29(13)23(41)9-15)25-11-55-37(43-25)45-31(47)17-1-2-18-28-20(4-3-19(27(17)28)33(45)49)34(50)46(32(18)48)38-44-26(12-56-38)22-8-14-6-16(40)10-24(42)30(14)54-36(22)52/h1-12H

Standard InChI Key:  SLCAHWLKXKUUAH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5283184

   ---

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

Calculated Properties

Molecular Weight: 858.48

Molecular Weight (Monoisotopic): 855.8851

AlogP: 9.51

#Rotatable Bonds: 4

Polar Surface Area: 160.96

Molecular Species: NEUTRAL

HBA: 12

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 9.00

CX LogD: 9.00

Aromatic Rings: 8

Heavy Atoms: 56

QED Weighted: 0.12

Np Likeness Score: -0.59

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