benzyl N-(1-diphenoxyphosphoryl-2-methyl-propyl)carbamate

ID: ALA4634122

Chembl Id: CHEMBL4634122

Cas Number: 65164-83-2

PubChem CID: 564039

Max Phase: Preclinical

Molecular Formula: C24H26NO5P

Molecular Weight: 439.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1

Standard InChI:  InChI=1S/C24H26NO5P/c1-19(2)23(25-24(26)28-18-20-12-6-3-7-13-20)31(27,29-21-14-8-4-9-15-21)30-22-16-10-5-11-17-22/h3-17,19,23H,18H2,1-2H3,(H,25,26)

Standard InChI Key:  IBIWSUMXYFEOAT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4634122

   Diphenyl 1-(cbz-amino)isobutylphosphonate

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: 439.45

Molecular Weight (Monoisotopic): 439.1549

AlogP: 6.25

#Rotatable Bonds: 9

Polar Surface Area: 73.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.14

CX Basic pKa:

CX LogP: 6.08

CX LogD: 6.08

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: -0.27

References

1. Kahler JP, Lenders S, van de Plassche MAT, Verhelst SHL..  (2020)  Facile Synthesis of Aminomethyl Phosphinate Esters as Serine Protease Inhibitors with Primed Site Interaction.,  11  (9): [PMID:32944141] [10.1021/acsmedchemlett.0c00284]

Source

Source(1):

• Scientific Literature