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

ID: ALA4781247

Chembl Id: CHEMBL4781247

PubChem CID: 162662877

Max Phase: Preclinical

Molecular Formula: C31H48N5O9P

Molecular Weight: 665.72

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)NCCCC2CCCCC2)CCCCC1

Standard InChI:  InChI=1S/C31H48N5O9P/c1-21(37)34-25(19-23-12-14-24(15-13-23)45-46(42,43)44)29(40)36-31(16-6-3-7-17-31)30(41)35-26(20-27(32)38)28(39)33-18-8-11-22-9-4-2-5-10-22/h12-15,22,25-26H,2-11,16-20H2,1H3,(H2,32,38)(H,33,39)(H,34,37)(H,35,41)(H,36,40)(H2,42,43,44)/t25-,26-/m0/s1

Standard InChI Key:  YURRAEOUFNPGDY-UIOOFZCWSA-N

Alternative Forms

1. Parent:

   

   ALA4781247

   ---

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: 665.72

Molecular Weight (Monoisotopic): 665.3190

AlogP: 1.86

#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: 1.22

CX LogD: -1.89

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.10

Np Likeness Score: 0.01

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