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

ID: ALA4558643

Chembl Id: CHEMBL4558643

PubChem CID: 155557625

Max Phase: Preclinical

Molecular Formula: C32H46N3O7P

Molecular Weight: 615.71

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)P(=O)(Oc1ccccc1)Oc1ccccc1

Standard InChI:  InChI=1S/C32H46N3O7P/c1-8-23(4)29(43(39,41-24-16-11-9-12-17-24)42-25-18-13-10-14-19-25)34-28(36)26-20-15-21-35(26)30(37)27(22(2)3)33-31(38)40-32(5,6)7/h9-14,16-19,22-23,26-27,29H,8,15,20-21H2,1-7H3,(H,33,38)(H,34,36)/t23?,26-,27-,29?/m0/s1

Standard InChI Key:  JASFXXAARYQCHV-LDCGRGHCSA-N

Alternative Forms

1. Parent:

   

   ALA4558643

   ---

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: 615.71

Molecular Weight (Monoisotopic): 615.3073

AlogP: 6.37

#Rotatable Bonds: 12

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: 11.78

CX Basic pKa: ┄

CX LogP: 5.81

CX LogD: 5.81

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.27

Np Likeness Score: -0.44

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