SID99361180

ID: ALA3560612

PubChem CID: 16545124

Max Phase: Preclinical

Molecular Formula: C23H22F2N2O4

Molecular Weight: 428.44

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)Nc1ccc(OCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)cc1

Standard InChI: InChI=1S/C23H22F2N2O4/c1-14-12-21(15(2)27(14)18-6-10-20(11-7-18)31-23(24)25)22(29)13-30-19-8-4-17(5-9-19)26-16(3)28/h4-12,23H,13H2,1-3H3,(H,26,28)

Standard InChI Key: OELJWSCTEOSSHN-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -0.4479   -4.5356    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563   -3.9564    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648    2.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    2.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -3.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    3.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6397   -0.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    4.5356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648   -0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189    0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355   -1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979    0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854   -2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521   -1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063   -2.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    3.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063    4.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896    2.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    4.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063    3.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896    4.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -3.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    4.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480    4.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0
  2 29  1  0
  3 14  2  0
  4 18  1  0
  4 23  1  0
  5 20  1  0
  5 29  1  0
  6 30  2  0
  7  9  1  0
  7 11  1  0
  7 12  1  0
  8 24  1  0
  8 30  1  0
  9 10  2  0
  9 17  1  0
 10 13  1  0
 10 14  1  0
 11 13  2  0
 11 19  1  0
 12 15  2  0
 12 16  1  0
 14 18  1  0
 15 21  1  0
 16 22  2  0
 20 21  2  0
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 23 26  1  0
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 24 28  1  0
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M  END

Associated Targets(Human)

GRM8 Tchem Metabotropic glutamate receptor 8 (361 Activities)

Discover Target: GRM8

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GRM4 Tchem Metabotropic glutamate receptor 4 (2320 Activities)

Discover Target: GRM4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GRM7 Tchem Metabotropic glutamate receptor 7 (376 Activities)

Discover Target: GRM7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 428.44	Molecular Weight (Monoisotopic): 428.1548	AlogP: 4.92	#Rotatable Bonds: 8
Polar Surface Area: 69.56	Molecular Species: NEUTRAL	HBA: 5	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 4.42	CX LogD: 4.42
Aromatic Rings: 3	Heavy Atoms: 31	QED Weighted: 0.52	Np Likeness Score: -2.00

SID99361180

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source

1. PubChem BioAssay data set,
2. Abdel-Rahman SA, Rehman AU, Gabr MT.. (2023) Discovery of First-in-Class Small Molecule Inhibitors of Lymphocyte Activation Gene 3 (LAG-3)., 14 (5): [PMID:37197466] [10.1021/acsmedchemlett.3c00054]