3-(4-Methylpent-3-en-1-yl)clinaphtho2,3-b:2',3'-dthio phene-5,7,12,13-tetraone

ID: ALA4454555

Chembl Id: CHEMBL4454555

PubChem CID: 90050492

Max Phase: Preclinical

Molecular Formula: C26H18O4S

Molecular Weight: 426.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)=CCCc1ccc2c(=O)c3c(sc4c(=O)c5ccccc5c(=O)c43)c(=O)c2c1

Standard InChI:  InChI=1S/C26H18O4S/c1-13(2)6-5-7-14-10-11-17-18(12-14)24(30)26-20(22(17)28)19-21(27)15-8-3-4-9-16(15)23(29)25(19)31-26/h3-4,6,8-12H,5,7H2,1-2H3

Standard InChI Key:  OIICJQPBMXWNNI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4454555

   7-(4-Methylpent-3-enyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone

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

Calculated Properties

Molecular Weight: 426.49

Molecular Weight (Monoisotopic): 426.0926

AlogP: 4.58

#Rotatable Bonds: 3

Polar Surface Area: 68.28

Molecular Species: ┄

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.08

CX LogD: 6.08

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: 0.58

References

1.  (2016)  Seriniquinones, melanoma-specific anticancer agents, 

Source

Source(1):

• Patent Bioactivity Data