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

ID: ALA4787845

Chembl Id: CHEMBL4787845

PubChem CID: 154573936

Max Phase: Preclinical

Molecular Formula: C28H44N5O9P

Molecular Weight: 625.66

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)NCCCC(C)C)CCCCC1

Standard InChI:  InChI=1S/C28H44N5O9P/c1-18(2)8-7-15-30-25(36)23(17-24(29)35)32-27(38)28(13-5-4-6-14-28)33-26(37)22(31-19(3)34)16-20-9-11-21(12-10-20)42-43(39,40)41/h9-12,18,22-23H,4-8,13-17H2,1-3H3,(H2,29,35)(H,30,36)(H,31,34)(H,32,38)(H,33,37)(H2,39,40,41)/t22-,23-/m0/s1

Standard InChI Key:  KRLUPOPEWNACEE-GOTSBHOMSA-N

Alternative Forms

1. Parent:

   

   ALA4787845

   ---

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: 625.66

Molecular Weight (Monoisotopic): 625.2877

AlogP: 0.94

#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: 0.35

CX LogD: -2.76

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.10

Np Likeness Score: 0.03

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