SID414500

ID: ALA1967787

Chembl Id: CHEMBL1967787

PubChem CID: 274107

Max Phase: Preclinical

Molecular Formula: C20H18O5

Molecular Weight: 338.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)C1CCCCC1c1c2ccc(=O)cc-2oc2cc(O)ccc12

Standard InChI:  InChI=1S/C20H18O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h5-10,13-14,21H,1-4H2,(H,23,24)

Standard InChI Key:  HXOZFLYYEKBTMP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1967787

   2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)cyclohexanecarboxylic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

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: 3.96

#Rotatable Bonds: 2

Polar Surface Area: 87.74

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.00

CX Basic pKa: 2.90

CX LogP: 2.73

CX LogD: -1.06

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.69

Np Likeness Score: 0.96

References

1. PubChem BioAssay data set, 

2.  (2010)  Compositions and methods for inhibiting g protein signaling, 

3. Li J, Ge Y, Huang JX, Strømgaard K, Zhang X, Xiong XF..  (2020)  Heterotrimeric G Proteins as Therapeutic Targets in Drug Discovery.,  63  (10): [PMID:31841625] [10.1021/acs.jmedchem.9b01452]

4. Tao Y, Hao X, Ding X, Cherukupalli S, Song Y, Liu X, Zhan P..  (2020)  Medicinal chemistry insights into novel CDC25 inhibitors.,  201  [PMID:32603979] [10.1016/j.ejmech.2020.112374]

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data