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

ID: ALA4472622

Chembl Id: CHEMBL4472622

PubChem CID: 155535871

Max Phase: Preclinical

Molecular Formula: C27H38N4O5S

Molecular Weight: 530.69

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)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C27H38N4O5S/c1-15(2)20(22(32)24-28-17-11-8-9-13-19(17)37-24)29-23(33)18-12-10-14-31(18)25(34)21(16(3)4)30-26(35)36-27(5,6)7/h8-9,11,13,15-16,18,20-21H,10,12,14H2,1-7H3,(H,29,33)(H,30,35)/t18-,20?,21-/m0/s1

Standard InChI Key:  ZREJEBPYQZZTQU-QJQMAANRSA-N

Alternative Forms

1. Parent:

   

   ALA4472622

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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: 530.69

Molecular Weight (Monoisotopic): 530.2563

AlogP: 4.16

#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: 12.11

CX Basic pKa: ┄

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.50

Np Likeness Score: -1.04

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