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

ID: ALA4751147

Chembl Id: CHEMBL4751147

PubChem CID: 162650756

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)NCCCc2ccc(C)cc2)CCCCC1

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

Alternative Forms

1. Parent:

   

   ALA4751147

   ---

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: 1.44

#Rotatable Bonds: 16

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: 1.26

CX LogD: -1.85

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.10

Np Likeness Score: -0.15

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