((1s,4s)-4-((((2,6-Dioxopiperidin-3-yl)carbamoyl)oxy)methyl)-cyclohexyl)methanaminium 2,2,2-Trifluoroacetate

ID: ALA4454711

Chembl Id: CHEMBL4454711

PubChem CID: 155523761

Max Phase: Preclinical

Molecular Formula: C16H24F3N3O6

Molecular Weight: 297.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC[C@H]1CC[C@@H](COC(=O)NC2CCC(=O)NC2=O)CC1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C14H23N3O4.C2HF3O2/c15-7-9-1-3-10(4-2-9)8-21-14(20)16-11-5-6-12(18)17-13(11)19;3-2(4,5)1(6)7/h9-11H,1-8,15H2,(H,16,20)(H,17,18,19);(H,6,7)/t9-,10+,11?;

Standard InChI Key:  GSOOYNWQKINCJY-DIVWUKMWSA-N

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: 297.36

Molecular Weight (Monoisotopic): 297.1689

AlogP: 0.28

#Rotatable Bonds: 4

Polar Surface Area: 110.52

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.63

CX Basic pKa: 10.20

CX LogP: -0.31

CX LogD: -2.77

Aromatic Rings: ┄

Heavy Atoms: 21

QED Weighted: 0.65

Np Likeness Score: -0.22

References

1. Heim C, Pliatsika D, Mousavizadeh F, Bär K, Hernandez Alvarez B, Giannis A, Hartmann MD..  (2019)  De-Novo Design of Cereblon (CRBN) Effectors Guided by Natural Hydrolysis Products of Thalidomide Derivatives.,  62  (14): [PMID:31251063] [10.1021/acs.jmedchem.9b00454]

Source

Source(1):

• Scientific Literature