(2S)-1-[(2S)-2-amino-3,3-dimethyl-butanoyl]-N-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

ID: ALA5201500

Chembl Id: CHEMBL5201500

PubChem CID: 118886738

Max Phase: Preclinical

Molecular Formula: C22H30N4O2S

Molecular Weight: 414.58

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C22H30N4O2S/c1-14-18(29-13-25-14)16-9-7-15(8-10-16)12-24-20(27)17-6-5-11-26(17)21(28)19(23)22(2,3)4/h7-10,13,17,19H,5-6,11-12,23H2,1-4H3,(H,24,27)/t17-,19+/m0/s1

Standard InChI Key:  AIGOBVLFKAFBEP-PKOBYXMFSA-N

Alternative Forms

1. Parent:

   

   ALA5201500

   ---

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: 414.58

Molecular Weight (Monoisotopic): 414.2089

AlogP: 3.10

#Rotatable Bonds: 5

Polar Surface Area: 88.32

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.93

CX LogP: 2.00

CX LogD: 1.36

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.79

Np Likeness Score: -0.98

References

1. Li H, Wang S, Ma W, Cheng B, Yi Y, Ma X, Xiao S, Zhang L, Zhou D..  (2022)  Discovery of Pentacyclic Triterpenoid PROTACs as a Class of Effective Hemagglutinin Protein Degraders.,  65  (10.0): [PMID:35579113] [10.1021/acs.jmedchem.1c02013]

Source

Source(1):

• Scientific Literature