4-((S)-2-acetamido-3-(1-((S)-4-amino-1-(3-(4-methoxyphenyl)propylamino)-1,4-dioxobutan-2-ylcarbamoyl)cyclohexylamino)-3-oxopropyl)phenyl dihydrogen phosphate

ID: ALA4781654

Chembl Id: CHEMBL4781654

PubChem CID: 162665079

Max Phase: Preclinical

Molecular Formula: C32H44N5O10P

Molecular Weight: 689.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(NC(=O)[C@H](Cc3ccc(OP(=O)(O)O)cc3)NC(C)=O)CCCCC2)cc1

Standard InChI:  InChI=1S/C32H44N5O10P/c1-21(38)35-26(19-23-10-14-25(15-11-23)47-48(43,44)45)30(41)37-32(16-4-3-5-17-32)31(42)36-27(20-28(33)39)29(40)34-18-6-7-22-8-12-24(46-2)13-9-22/h8-15,26-27H,3-7,16-20H2,1-2H3,(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:  LJBBTFOCPGJEHW-SVBPBHIXSA-N

Alternative Forms

1. Parent:

   

   ALA4781654

   ---

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: 689.70

Molecular Weight (Monoisotopic): 689.2826

AlogP: 1.14

#Rotatable Bonds: 17

Polar Surface Area: 235.48

Molecular Species: ACID

HBA: 8

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.79

CX Basic pKa: 1.79

CX LogP: 0.59

CX LogD: -2.52

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.09

Np Likeness Score: -0.07

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