(1s,4s)-4-(9H-xanthen-2-yloxy)cyclohexanecarboxylic acid

ID: ALA4746718

Chembl Id: CHEMBL4746718

PubChem CID: 162648488

Max Phase: Preclinical

Molecular Formula: C20H20O4

Molecular Weight: 324.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)[C@H]1CC[C@@H](Oc2ccc3c(c2)Cc2ccccc2O3)CC1

Standard InChI:  InChI=1S/C20H20O4/c21-20(22)13-5-7-16(8-6-13)23-17-9-10-19-15(12-17)11-14-3-1-2-4-18(14)24-19/h1-4,9-10,12-13,16H,5-8,11H2,(H,21,22)/t13-,16+

Standard InChI Key:  RSDZXYYZLLHTFW-AKAXFMLLSA-N

Alternative Forms

1. Parent:

   

   ALA4746718

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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: 324.38

Molecular Weight (Monoisotopic): 324.1362

AlogP: 4.41

#Rotatable Bonds: 3

Polar Surface Area: 55.76

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.95

CX Basic pKa: ┄

CX LogP: 4.46

CX LogD: 1.27

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: 0.16

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