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

ID: ALA5181703

Chembl Id: CHEMBL5181703

PubChem CID: 132085619

Max Phase: Preclinical

Molecular Formula: C26H35FN4O2S

Molecular Weight: 486.66

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/m0/s1

Standard InChI Key:  REVJNSVNICWODC-DEWJTGPOSA-N

Alternative Forms

1. Parent:

   

   ALA5181703

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 486.66

Molecular Weight (Monoisotopic): 486.2465

AlogP: 2.92

#Rotatable Bonds: 5

Polar Surface Area: 47.10

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.25

CX LogP: 2.86

CX LogD: 1.01

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.65

Np Likeness Score: -1.03

References

1. Zhao Y, Guan YY, Zhao F, Yu T, Zhang SJ, Zhang YZ, Duan YC, Zhou XL..  (2022)  Recent strategies targeting Embryonic Ectoderm Development (EED) for cancer therapy: Allosteric inhibitors, PPI inhibitors, and PROTACs.,  231  [PMID:35093670] [10.1016/j.ejmech.2022.114144]

Source

Source(1):

• Scientific Literature