12-(((5-Fluoro-2,3-dihydrobenzofuran-4-yl)methyl)amino)-4-isopropyl-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,8,11,12a-pentaozabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one

ID: ALA4870920

PubChem CID: 164622005

Max Phase: Preclinical

Molecular Formula: C26H24F4N6O2

Molecular Weight: 528.51

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)N1Cc2cc(C(F)(F)F)ncc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC(C1=O)C23

Standard InChI: InChI=1S/C26H24F4N6O2/c1-13(2)35-11-14-7-21(26(28,29)30)31-8-16(14)18-10-33-25(36-12-34-22(23(18)36)24(35)37)32-9-17-15-5-6-38-20(15)4-3-19(17)27/h3-4,7-8,10,12-13,22-23H,5-6,9,11H2,1-2H3,(H,32,33)

Standard InChI Key: BNVSAXDUUSCZQU-UHFFFAOYSA-N

Molfile:

 
     RDKit          2D

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M  END

Associated Targets(Human)

KARPAS-422 (454 Activities)

Explore this target

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

EED Tchem Polycomb protein EED (645 Activities)

Discover Target: EED

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)

Discover Target: CYP2B6

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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: Unknown	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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 528.51	Molecular Weight (Monoisotopic): 528.1897	AlogP: 3.51	#Rotatable Bonds: 3
Polar Surface Area: 82.42	Molecular Species: NEUTRAL	HBA: 7	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 8	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 8.20	CX LogP: 2.94	CX LogD: 2.09
Aromatic Rings: 2	Heavy Atoms: 38	QED Weighted: 0.62	Np Likeness Score: -0.33

References

1. Rej RK, Wang C, Lu J, Wang M, Petrunak E, Zawacki KP, McEachern D, Yang CY, Wang L, Li R, Chinnaswamy K, Wen B, Sun D, Stuckey JA, Zhou Y, Chen J, Tang G, Wang S.. (2021) Discovery of EEDi-5273 as an Exceptionally Potent and Orally Efficacious EED Inhibitor Capable of Achieving Complete and Persistent Tumor Regression., 64 (19.0): [PMID:34613724] [10.1021/acs.jmedchem.1c01059]

12-(((5-Fluoro-2,3-dihydrobenzofuran-4-yl)methyl)amino)-4-isopropyl-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,8,11,12a-pentaozabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source