ID: ALA2393474

Max Phase: Preclinical

Molecular Formula: C27H22N4O5S

Molecular Weight: 514.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)/C(CC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)=N\NC(=S)NCc1cccnc1

Standard InChI:  InChI=1S/C27H22N4O5S/c1-2-36-26(35)21(30-31-27(37)29-15-16-7-6-12-28-14-16)13-22(32)19-10-5-11-20-23(19)25(34)18-9-4-3-8-17(18)24(20)33/h3-12,14H,2,13,15H2,1H3,(H2,29,31,37)/b30-21-

Standard InChI Key:  UWYAUHDZMZYQJL-OFWBYEQRSA-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: 514.56

Molecular Weight (Monoisotopic): 514.1311

AlogP: 3.01

#Rotatable Bonds: 8

Polar Surface Area: 126.82

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.17

CX Basic pKa: 4.82

CX LogP: 4.10

CX LogD: 4.10

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.12

Np Likeness Score: -0.68

References

1. Marković V, Janićijević A, Stanojković T, Kolundžija B, Sladić D, Vujčić M, Janović B, Joksović L, Djurdjević PT, Todorović N, Trifunović S, Joksović MD..  (2013)  Synthesis, cytotoxic activity and DNA-interaction studies of novel anthraquinone-thiosemicarbazones with tautomerizable methylene group.,  64  [PMID:23644206] [10.1016/j.ejmech.2013.03.071]

Source

Source(1):

• Scientific Literature