trans-4-[(9-oxoxanthen-2-yl)oxymethyl]cyclohexanecarboxylic acid

ID: ALA4789782

Chembl Id: CHEMBL4789782

PubChem CID: 162669463

Max Phase: Preclinical

Molecular Formula: C21H20O5

Molecular Weight: 352.39

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H20O5/c22-20-16-3-1-2-4-18(16)26-19-10-9-15(11-17(19)20)25-12-13-5-7-14(8-6-13)21(23)24/h1-4,9-11,13-14H,5-8,12H2,(H,23,24)/t13-,14-

Standard InChI Key:  PYBWFJSCDZFBGN-HDJSIYSDSA-N

Alternative Forms

1. Parent:

   

   ALA4789782

   ---

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: 352.39

Molecular Weight (Monoisotopic): 352.1311

AlogP: 4.22

#Rotatable Bonds: 4

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: 3.92

CX Basic pKa: ┄

CX LogP: 4.14

CX LogD: 0.94

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -0.14

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