rac-4-(1-(4-hydroxy-2-oxo-2H-chromen-3-yl)-3-oxobutyl)cycloocta-1,3,5,7-tetraenecarboxylic acid

ID: ALA4463800

Chembl Id: CHEMBL4463800

PubChem CID: 155530131

Max Phase: Preclinical

Molecular Formula: C22H18O6

Molecular Weight: 378.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)CC(C1=C/C=C(C(=O)O)\C=C/C=C\1)c1c(O)c2ccccc2oc1=O

Standard InChI:  InChI=1S/C22H18O6/c1-13(23)12-17(14-6-2-3-7-15(11-10-14)21(25)26)19-20(24)16-8-4-5-9-18(16)28-22(19)27/h2-11,17,24H,12H2,1H3,(H,25,26)/b3-2-,6-2-,7-3-,11-10-,14-6+,14-10+,15-7+,15-11+

Standard InChI Key:  QXDYERXCHMYAAP-PTDSKXSUSA-N

Alternative Forms

1. Parent:

   

   ALA4463800

   ---

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: 378.38

Molecular Weight (Monoisotopic): 378.1103

AlogP: 3.62

#Rotatable Bonds: 5

Polar Surface Area: 104.81

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.58

CX Basic pKa: ┄

CX LogP: 2.05

CX LogD: -3.11

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.77

Np Likeness Score: 0.68

References

1. Xing H, Houston SD, Chen X, Jin DY, Savage GP, Tie JK, Williams CM..  (2019)  Determining the necessity of phenyl ring π-character in warfarin.,  29  (15): [PMID:31147103] [10.1016/j.bmcl.2019.05.039]

Source

Source(1):

• Scientific Literature