3-(5,7,12,13-Tetraoxo-5,7,12,13-tetrahydrodinaphtho2,3-b:2',3'-d-thiophen-3-yl)-propanoic acid

ID: ALA4447858

Chembl Id: CHEMBL4447858

PubChem CID: 90050541

Max Phase: Preclinical

Molecular Formula: C23H12O6S

Molecular Weight: 416.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CCc1ccc2c(=O)c3c(sc4c(=O)c5ccccc5c(=O)c43)c(=O)c2c1

Standard InChI:  InChI=1S/C23H12O6S/c24-15(25)8-6-10-5-7-13-14(9-10)21(29)23-17(19(13)27)16-18(26)11-3-1-2-4-12(11)20(28)22(16)30-23/h1-5,7,9H,6,8H2,(H,24,25)

Standard InChI Key:  LXKFVYHZECOACS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4447858

   3-(5,7,12,13-Tetraoxo-5,7,12,13-tetrahydrodinaphtho[2,3-b:2',3'-d]-thiophen-3-yl)-propanoic acid

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: 416.41

Molecular Weight (Monoisotopic): 416.0355

AlogP: 2.69

#Rotatable Bonds: 3

Polar Surface Area: 105.58

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.13

CX Basic pKa: ┄

CX LogP: 3.99

CX LogD: 0.53

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: 0.17

References

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

Source

Source(1):

• Patent Bioactivity Data