4-((S)-2-acetamido-3-(1-((S)-4-amino-1-(5-methylhexylamino)-1,4-dioxobutan-2-ylcarbamoyl)cyclohexylamino)-3-oxopropyl)phenyl dihydrogen phosphate

ID: ALA4749402

Chembl Id: CHEMBL4749402

PubChem CID: 162651413

Max Phase: Preclinical

Molecular Formula: C29H46N5O9P

Molecular Weight: 639.69

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)NCCCCC(C)C)CCCCC1

Standard InChI:  InChI=1S/C29H46N5O9P/c1-19(2)9-5-8-16-31-26(37)24(18-25(30)36)33-28(39)29(14-6-4-7-15-29)34-27(38)23(32-20(3)35)17-21-10-12-22(13-11-21)43-44(40,41)42/h10-13,19,23-24H,4-9,14-18H2,1-3H3,(H2,30,36)(H,31,37)(H,32,35)(H,33,39)(H,34,38)(H2,40,41,42)/t23-,24-/m0/s1

Standard InChI Key:  VPTQFMLRKWSVDW-ZEQRLZLVSA-N

Alternative Forms

1. Parent:

   

   ALA4749402

   ---

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: 639.69

Molecular Weight (Monoisotopic): 639.3033

AlogP: 1.33

#Rotatable Bonds: 17

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: 0.79

CX LogD: -2.32

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.10

Np Likeness Score: 0.04

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