7-(9-oxoxanthen-2-yl)oxyheptanoic acid

ID: ALA4776019

Chembl Id: CHEMBL4776019

PubChem CID: 162643797

Max Phase: Preclinical

Molecular Formula: C20H20O5

Molecular Weight: 340.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CCCCCCOc1ccc2oc3ccccc3c(=O)c2c1

Standard InChI:  InChI=1S/C20H20O5/c21-19(22)9-3-1-2-6-12-24-14-10-11-18-16(13-14)20(23)15-7-4-5-8-17(15)25-18/h4-5,7-8,10-11,13H,1-3,6,9,12H2,(H,21,22)

Standard InChI Key:  XCRIDRFDBDHQND-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4776019

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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: 340.38

Molecular Weight (Monoisotopic): 340.1311

AlogP: 4.36

#Rotatable Bonds: 8

Polar Surface Area: 76.74

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.12

CX Basic pKa: ┄

CX LogP: 4.14

CX LogD: 1.05

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.49

Np Likeness Score: 0.13

References

1. Hayashi K,Kondo N,Omori N,Yoshimoto R,Hato M,Shigaki S,Nagasawa A,Ito M,Okuno T.  (2021)  Discovery of a benzimidazole series as the first highly potent and selective ACSL1 inhibitors.,  33  [PMID:33285268] [10.1016/j.bmcl.2020.127722]

Source

Source(1):

• Scientific Literature