8-(6-(Difluoromethyl)pyridin-3-yl)-N-((5-fluoro-2,3-dihydrobenzofuran-4-yl)methyl)-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine

ID: ALA4637096

PubChem CID: 156012299

Max Phase: Preclinical

Molecular Formula: C22H18F3N5O3S

Molecular Weight: 489.48

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C(F)F)nc3)c12

Standard InChI: InChI=1S/C22H18F3N5O3S/c1-34(31,32)21-19-14(12-2-4-17(20(24)25)26-8-12)9-27-22(30(19)11-29-21)28-10-15-13-6-7-33-18(13)5-3-16(15)23/h2-5,8-9,11,20H,6-7,10H2,1H3,(H,27,28)

Standard InChI Key: VCOWTHMNFNRFSD-UHFFFAOYSA-N

Molfile:

 
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M  END

Associated Targets(Human)

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

KARPAS-422 (454 Activities)

Explore this target

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

Pfeiffer (261 Activities)

Explore this target

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: 489.48	Molecular Weight (Monoisotopic): 489.1082	AlogP: 3.82	#Rotatable Bonds: 6
Polar Surface Area: 98.48	Molecular Species: NEUTRAL	HBA: 8	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 2.42	CX LogP: 1.53	CX LogD: 1.53
Aromatic Rings: 4	Heavy Atoms: 34	QED Weighted: 0.44	Np Likeness Score: -1.13

References

1. Rej RK, Wang C, Lu J, Wang M, Petrunak E, Zawacki KP, McEachern D, Fernandez-Salas E, Yang CY, Wang L, Li R, Chinnaswamy K, Wen B, Sun D, Stuckey J, Zhou Y, Chen J, Tang G, Wang S.. (2020) EEDi-5285: An Exceptionally Potent, Efficacious, and Orally Active Small-Molecule Inhibitor of Embryonic Ectoderm Development., 63 (13): [PMID:32580550] [10.1021/acs.jmedchem.0c00479]

8-(6-(Difluoromethyl)pyridin-3-yl)-N-((5-fluoro-2,3-dihydrobenzofuran-4-yl)methyl)-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source