trans-4-(9-oxoxanthen-2-yl)oxycyclohexanecarboxylic acid

ID: ALA4757253

Chembl Id: CHEMBL4757253

PubChem CID: 162656480

Max Phase: Preclinical

Molecular Formula: C20H18O5

Molecular Weight: 338.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2oc2ccc(O[C@H]3CC[C@H](C(=O)O)CC3)cc12

Standard InChI:  InChI=1S/C20H18O5/c21-19-15-3-1-2-4-17(15)25-18-10-9-14(11-16(18)19)24-13-7-5-12(6-8-13)20(22)23/h1-4,9-13H,5-8H2,(H,22,23)/t12-,13-

Standard InChI Key:  NEAPRUOOAMACBC-JOCQHMNTSA-N

Alternative Forms

1. Parent:

   

   ALA4757253

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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: 338.36

Molecular Weight (Monoisotopic): 338.1154

AlogP: 3.97

#Rotatable Bonds: 3

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: 3.77

CX Basic pKa: ┄

CX LogP: 3.82

CX LogD: 0.55

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: 0.22

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