4-((S)-2-acetamido-3-(1-((S)-4-amino-1,4-dioxo-1-(5-phenylpentylamino)butan-2-ylcarbamoyl)cyclohexylamino)-3-oxopropyl)phenyl dihydrogen phosphate

ID: ALA4744060

Chembl Id: CHEMBL4744060

PubChem CID: 162645418

Max Phase: Preclinical

Molecular Formula: C33H46N5O9P

Molecular Weight: 687.73

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)NCCCCCc2ccccc2)CCCCC1

Standard InChI:  InChI=1S/C33H46N5O9P/c1-23(39)36-27(21-25-14-16-26(17-15-25)47-48(44,45)46)31(42)38-33(18-8-4-9-19-33)32(43)37-28(22-29(34)40)30(41)35-20-10-3-7-13-24-11-5-2-6-12-24/h2,5-6,11-12,14-17,27-28H,3-4,7-10,13,18-22H2,1H3,(H2,34,40)(H,35,41)(H,36,39)(H,37,43)(H,38,42)(H2,44,45,46)/t27-,28-/m0/s1

Standard InChI Key:  UPABSFKMIFHTQB-NSOVKSMOSA-N

Alternative Forms

1. Parent:

   

   ALA4744060

   ---

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: 687.73

Molecular Weight (Monoisotopic): 687.3033

AlogP: 1.91

#Rotatable Bonds: 18

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: 1.64

CX LogD: -1.47

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.09

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