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

ID: ALA4762345

Chembl Id: CHEMBL4762345

PubChem CID: 162660539

Max Phase: Preclinical

Molecular Formula: C31H41ClN5O9P

Molecular Weight: 694.12

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(Cl)cc2)CCCCC1

Standard InChI:  InChI=1S/C31H41ClN5O9P/c1-20(38)35-25(18-22-9-13-24(14-10-22)46-47(43,44)45)29(41)37-31(15-3-2-4-16-31)30(42)36-26(19-27(33)39)28(40)34-17-5-6-21-7-11-23(32)12-8-21/h7-14,25-26H,2-6,15-19H2,1H3,(H2,33,39)(H,34,40)(H,35,38)(H,36,42)(H,37,41)(H2,43,44,45)/t25-,26-/m0/s1

Standard InChI Key:  UACHXLADYITGRQ-UIOOFZCWSA-N

Alternative Forms

1. Parent:

   

   ALA4762345

   ---

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: 694.12

Molecular Weight (Monoisotopic): 693.2330

AlogP: 1.79

#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: 1.35

CX LogD: -1.76

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.10

Np Likeness Score: -0.21

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