5-((4-((1r,4r)-4-hydroxy-4-(3-(trifluoromethyl)phenyl)cyclohexyl)piperazin-1-yl)methyl)pyridin-2(1H)-one

ID: ALA4777551

Chembl Id: CHEMBL4777551

PubChem CID: 155804579

Max Phase: Preclinical

Molecular Formula: C23H28F3N3O2

Molecular Weight: 435.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1ccc(CN2CCN([C@H]3CC[C@@](O)(c4cccc(C(F)(F)F)c4)CC3)CC2)c[nH]1

Standard InChI:  InChI=1S/C23H28F3N3O2/c24-23(25,26)19-3-1-2-18(14-19)22(31)8-6-20(7-9-22)29-12-10-28(11-13-29)16-17-4-5-21(30)27-15-17/h1-5,14-15,20,31H,6-13,16H2,(H,27,30)/t20-,22-

Standard InChI Key:  HGNRFWCPFKHVCH-AQYVVDRMSA-N

Alternative Forms

1. Parent:

   

   ALA4777551

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Molecule Features

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: 435.49

Molecular Weight (Monoisotopic): 435.2134

AlogP: 3.34

#Rotatable Bonds: 4

Polar Surface Area: 59.57

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.25

CX Basic pKa: 8.34

CX LogP: 2.47

CX LogD: 1.49

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.77

Np Likeness Score: -0.68

References

1. Cunha, Micael Rodrigues, Bhardwaj, Rajesh, Carrel, Aline Lucie, Lindinger, Sonja, Romanin, Christoph, Parise-Filho, Roberto, Hediger, Matthias A., Reymond, Jean-Louis.  (2020)  Natural product inspired optimization of a selective TRPV6 calcium channel inhibitor,  11  (9): [PMID:33479695] [10.1039/d0md00145g]

Source

Source(1):

• Scientific Literature