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

ID: ALA4790703

Chembl Id: CHEMBL4790703

PubChem CID: 154573935

Max Phase: Preclinical

Molecular Formula: C31H42N5O9P

Molecular Weight: 659.68

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/C31H42N5O9P/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/h2,4-5,9-10,12-15,25-26H,3,6-8,11,16-20H2,1H3,(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:  RPTNCOWNZCOPDL-UIOOFZCWSA-N

Alternative Forms

1. Parent:

   

   ALA4790703

   ---

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: 659.68

Molecular Weight (Monoisotopic): 659.2720

AlogP: 1.13

#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: 0.75

CX LogD: -2.36

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.10

Np Likeness Score: -0.10

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