Tert-butyl-N-[(2S)-3-methyl-1-[(2S)-2-{[3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoyl}pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

ID: ALA4456375

Chembl Id: CHEMBL4456375

PubChem CID: 155524902

Max Phase: Preclinical

Molecular Formula: C23H36N4O5S

Molecular Weight: 480.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)c1nccs1

Standard InChI:  InChI=1S/C23H36N4O5S/c1-13(2)16(18(28)20-24-10-12-33-20)25-19(29)15-9-8-11-27(15)21(30)17(14(3)4)26-22(31)32-23(5,6)7/h10,12-17H,8-9,11H2,1-7H3,(H,25,29)(H,26,31)/t15-,16?,17-/m0/s1

Standard InChI Key:  BNOMUHJHQDWTGE-QRFGZVGRSA-N

Alternative Forms

1. Parent:

   

   ALA4456375

   ---

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: 480.63

Molecular Weight (Monoisotopic): 480.2406

AlogP: 3.01

#Rotatable Bonds: 8

Polar Surface Area: 117.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.91

CX Basic pKa: 0.46

CX LogP: 2.68

CX LogD: 2.68

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.55

Np Likeness Score: -0.80

References

1. Agbowuro AA, Hwang J, Peel E, Mazraani R, Springwald A, Marsh JW, McCaughey L, Gamble AB, Huston WM, Tyndall JDA..  (2019)  Structure-activity analysis of peptidic Chlamydia HtrA inhibitors.,  27  (18): [PMID:31395511] [10.1016/j.bmc.2019.07.049]

Source

Source(1):

• Scientific Literature