Tert-butyl-N-[(2S)-1-[(2S)-2-{[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxopentan-2-yl]carbamoyl}pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

ID: ALA4469190

Chembl Id: CHEMBL4469190

PubChem CID: 155533944

Max Phase: Preclinical

Molecular Formula: C29H42N4O5S

Molecular Weight: 558.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C29H42N4O5S/c1-9-17(2)21(22(34)25-30-18-13-10-11-15-20(18)39-25)31-24(35)19-14-12-16-33(19)26(36)23(28(3,4)5)32-27(37)38-29(6,7)8/h10-11,13,15,17,19,21,23H,9,12,14,16H2,1-8H3,(H,31,35)(H,32,37)/t17?,19-,21?,23+/m0/s1

Standard InChI Key:  FSJJUFOZVPVKAI-PSKKCVOASA-N

Alternative Forms

1. Parent:

   

   ALA4469190

   ---

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: 558.75

Molecular Weight (Monoisotopic): 558.2876

AlogP: 4.94

#Rotatable Bonds: 8

Polar Surface Area: 117.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.18

CX Basic pKa: ┄

CX LogP: 4.98

CX LogD: 4.98

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.44

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