rac-(1S,2R)-4-(7-fluoro-2,3-dihydro-1H-inden-1-yl)-N,N-dimethyl-2-(4-(4-(methylsulfonyl)piperazin-1-yl)phenyl)cyclopentanamine

ID: ALA4093096

PubChem CID: 137655616

Max Phase: Preclinical

Molecular Formula: C27H36FN3O2S

Molecular Weight: 485.67

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN(C)[C@H]1CC(C2CCc3cccc(F)c32)C[C@@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1

Standard InChI: InChI=1S/C27H36FN3O2S/c1-29(2)26-18-21(23-12-9-20-5-4-6-25(28)27(20)23)17-24(26)19-7-10-22(11-8-19)30-13-15-31(16-14-30)34(3,32)33/h4-8,10-11,21,23-24,26H,9,12-18H2,1-3H3/t21?,23?,24-,26+/m1/s1

Standard InChI Key: ZPYZUHUGHFFSDX-JUNJKAAPSA-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

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: 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: 485.67	Molecular Weight (Monoisotopic): 485.2512	AlogP: 4.06	#Rotatable Bonds: 5
Polar Surface Area: 43.86	Molecular Species: BASE	HBA: 4	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 9.96	CX LogP: 4.07	CX LogD: 1.55
Aromatic Rings: 2	Heavy Atoms: 34	QED Weighted: 0.64	Np Likeness Score: -0.68

References

1. Curtin ML, Pliushchev MA, Li HQ, Torrent M, Dietrich JD, Jakob CG, Zhu H, Zhao H, Wang Y, Ji Z, Clark RF, Sarris KA, Selvaraju S, Shaw B, Algire MA, He Y, Richardson PL, Sweis RF, Sun C, Chiang GG, Michaelides MR.. (2017) SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding., 27 (7): [PMID:28254486] [10.1016/j.bmcl.2017.02.030]

rac-(1S,2R)-4-(7-fluoro-2,3-dihydro-1H-inden-1-yl)-N,N-dimethyl-2-(4-(4-(methylsulfonyl)piperazin-1-yl)phenyl)cyclopentanamine

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source