4-Phenylbutanoyl-sarcosyl-2(S)-cyanopyrrolidine

ID: ALA4536787

Chembl Id: CHEMBL4536787

PubChem CID: 155548650

Max Phase: Preclinical

Molecular Formula: C18H23N3O2

Molecular Weight: 313.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(CC(=O)N1CCC[C@H]1C#N)C(=O)CCCc1ccccc1

Standard InChI:  InChI=1S/C18H23N3O2/c1-20(14-18(23)21-12-6-10-16(21)13-19)17(22)11-5-9-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-12,14H2,1H3/t16-/m0/s1

Standard InChI Key:  SWXYEHCNQAKZBX-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA4536787

   ---

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: 313.40

Molecular Weight (Monoisotopic): 313.1790

AlogP: 1.98

#Rotatable Bonds: 6

Polar Surface Area: 64.41

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.41

CX LogD: 1.41

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.81

Np Likeness Score: -1.01

References

1. Kilpeläinen TP, Tyni JK, Lahtela-Kakkonen MK, Eteläinen TS, Myöhänen TT, Wallén EAA..  (2019)  Tetrazole as a Replacement of the Electrophilic Group in Characteristic Prolyl Oligopeptidase Inhibitors.,  10  (12): [PMID:31857839] [10.1021/acsmedchemlett.9b00394]

Source

Source(1):

• Scientific Literature