ID: ALA4592400

Max Phase: Preclinical

Molecular Formula: C30H36N2O5S

Molecular Weight: 536.69

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCC(SC(=O)/C=C/c1ccccc1)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O

Standard InChI:  InChI=1S/C30H36N2O5S/c1-4-5-6-7-8-12-15-26(38-27(33)19-16-21-13-10-9-11-14-21)22-20-25(36-2)28-23(31-34)17-18-24(32-35)29(28)30(22)37-3/h9-11,13-14,16-20,26,34-35H,4-8,12,15H2,1-3H3/b19-16+,31-23+,32-24+

Standard InChI Key:  YVFSHUJTQOZULU-LSJUWMKFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 536.69

Molecular Weight (Monoisotopic): 536.2345

AlogP: 7.40

#Rotatable Bonds: 13

Polar Surface Area: 100.71

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.08

CX Basic pKa:

CX LogP: 7.62

CX LogD: 5.42

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.12

Np Likeness Score: 0.38

References

1. Huang G, Dong JY, Zhang QJ, Meng QQ, Zhao HR, Zhu BQ, Li SS..  (2019)  Discovery and synthesis of sulfur-containing 6-substituted 5,8-dimethoxy-1,4-naphthoquinone oxime derivatives as new and potential anti-MDR cancer agents.,  165  [PMID:30677614] [10.1016/j.ejmech.2019.01.005]

Source

Source(1):

• Scientific Literature