4-((S)-2-acetamido-3-(1-((S)-4-amino-1,4-dioxo-1-(4-phenylbutylamino)butan-2-ylcarbamoyl)cyclohexylamino)-3-oxopropyl)phenyl dihydrogen phosphate

ID: ALA4760338

Chembl Id: CHEMBL4760338

PubChem CID: 162658548

Max Phase: Preclinical

Molecular Formula: C32H44N5O9P

Molecular Weight: 673.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCCc2ccccc2)CCCCC1

Standard InChI:  InChI=1S/C32H44N5O9P/c1-22(38)35-26(20-24-13-15-25(16-14-24)46-47(43,44)45)30(41)37-32(17-7-3-8-18-32)31(42)36-27(21-28(33)39)29(40)34-19-9-6-12-23-10-4-2-5-11-23/h2,4-5,10-11,13-16,26-27H,3,6-9,12,17-21H2,1H3,(H2,33,39)(H,34,40)(H,35,38)(H,36,42)(H,37,41)(H2,43,44,45)/t26-,27-/m0/s1

Standard InChI Key:  RIXKAHDJDJAZAG-SVBPBHIXSA-N

Alternative Forms

1. Parent:

   

   ALA4760338

   ---

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: 673.70

Molecular Weight (Monoisotopic): 673.2877

AlogP: 1.52

#Rotatable Bonds: 17

Polar Surface Area: 226.25

Molecular Species: ACID

HBA: 7

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.79

CX Basic pKa: 1.79

CX LogP: 1.19

CX LogD: -1.91

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.10

Np Likeness Score: -0.06

References

1. Cramer DL,Cheng B,Tian J,Clements JH,Wypych RM,Martin SF.  (2020)  Some thermodynamic effects of varying nonpolar surfaces in protein-ligand interactions.,  208  [PMID:32916312] [10.1016/j.ejmech.2020.112771]

Source

Source(1):

• Scientific Literature