(S)-pyrrolidin-2-ylmethyl 2,5-dioxopyrrolidin-3-ylcarbamate 2,2,2-trifluoroacetate

ID: ALA4443029

Chembl Id: CHEMBL4443029

PubChem CID: 155516209

Max Phase: Preclinical

Molecular Formula: C12H16F3N3O6

Molecular Weight: 241.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)C(F)(F)F.O=C1CC(NC(=O)OC[C@@H]2CCCN2)C(=O)N1

Standard InChI:  InChI=1S/C10H15N3O4.C2HF3O2/c14-8-4-7(9(15)13-8)12-10(16)17-5-6-2-1-3-11-6;3-2(4,5)1(6)7/h6-7,11H,1-5H2,(H,12,16)(H,13,14,15);(H,6,7)/t6-,7?;/m0./s1

Standard InChI Key:  CQLYLAGFKRSOGF-OXIGJRIQSA-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: 241.25

Molecular Weight (Monoisotopic): 241.1063

AlogP: -1.12

#Rotatable Bonds: 3

Polar Surface Area: 96.53

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.16

CX Basic pKa: 10.33

CX LogP: -2.55

CX LogD: -3.99

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.54

Np Likeness Score: 0.29

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