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

ID: ALA4763155

Chembl Id: CHEMBL4763155

PubChem CID: 162659915

Max Phase: Preclinical

Molecular Formula: C33H43N6O9P

Molecular Weight: 698.71

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)NCCc2cn(C)c3ccccc23)CCCCC1

Standard InChI:  InChI=1S/C33H43N6O9P/c1-21(40)36-26(18-22-10-12-24(13-11-22)48-49(45,46)47)31(43)38-33(15-6-3-7-16-33)32(44)37-27(19-29(34)41)30(42)35-17-14-23-20-39(2)28-9-5-4-8-25(23)28/h4-5,8-13,20,26-27H,3,6-7,14-19H2,1-2H3,(H2,34,41)(H,35,42)(H,36,40)(H,37,44)(H,38,43)(H2,45,46,47)/t26-,27-/m0/s1

Standard InChI Key:  JRUUQBQVYXVWTH-SVBPBHIXSA-N

Alternative Forms

1. Parent:

   

   ALA4763155

   ---

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: 698.71

Molecular Weight (Monoisotopic): 698.2829

AlogP: 1.24

#Rotatable Bonds: 15

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: 0.63

CX LogD: -2.48

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.11

Np Likeness Score: -0.23

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