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

ID: ALA4539220

Chembl Id: CHEMBL4539220

PubChem CID: 155550172

Max Phase: Preclinical

Molecular Formula: C33H48N3O7P

Molecular Weight: 629.74

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@@H](C)CC)P(=O)(Oc1ccccc1)Oc1ccccc1

Standard InChI:  InChI=1S/C33H48N3O7P/c1-8-23(3)28(34-32(39)41-33(5,6)7)31(38)36-22-16-21-27(36)29(37)35-30(24(4)9-2)44(40,42-25-17-12-10-13-18-25)43-26-19-14-11-15-20-26/h10-15,17-20,23-24,27-28,30H,8-9,16,21-22H2,1-7H3,(H,34,39)(H,35,37)/t23-,24?,27-,28-,30?/m0/s1

Standard InChI Key:  CVSGSYLQDDZJMP-IFAOJECDSA-N

Alternative Forms

1. Parent:

   

   ALA4539220

   ---

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: 629.74

Molecular Weight (Monoisotopic): 629.3230

AlogP: 6.76

#Rotatable Bonds: 13

Polar Surface Area: 123.27

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.81

CX Basic pKa: ┄

CX LogP: 6.23

CX LogD: 6.23

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.23

Np Likeness Score: -0.41

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