4-((S)-2-acetamido-3-(1-((S)-4-amino-1-(3-(1-methyl-1H-indol-3-yl)propylamino)-1,4-dioxobutan-2-ylcarbamoyl)cyclohexylamino)-3-oxopropyl)phenyl dihydrogen phosphate

ID: ALA4776285

Chembl Id: CHEMBL4776285

PubChem CID: 162643057

Max Phase: Preclinical

Molecular Formula: C34H45N6O9P

Molecular Weight: 712.74

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)NCCCc2cn(C)c3ccccc23)CCCCC1

Standard InChI:  InChI=1S/C34H45N6O9P/c1-22(41)37-27(19-23-12-14-25(15-13-23)49-50(46,47)48)32(44)39-34(16-6-3-7-17-34)33(45)38-28(20-30(35)42)31(43)36-18-8-9-24-21-40(2)29-11-5-4-10-26(24)29/h4-5,10-15,21,27-28H,3,6-9,16-20H2,1-2H3,(H2,35,42)(H,36,43)(H,37,41)(H,38,45)(H,39,44)(H2,46,47,48)/t27-,28-/m0/s1

Standard InChI Key:  CGJKYCKDUCLFNT-NSOVKSMOSA-N

Alternative Forms

1. Parent:

   

   ALA4776285

   ---

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: 712.74

Molecular Weight (Monoisotopic): 712.2986

AlogP: 1.63

#Rotatable Bonds: 16

Polar Surface Area: 231.18

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: 1.07

CX LogD: -2.04

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.08

Np Likeness Score: -0.22

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