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

ID: ALA4776803

Chembl Id: CHEMBL4776803

PubChem CID: 162642923

Max Phase: Preclinical

Molecular Formula: C32H41N6O9P

Molecular Weight: 684.69

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)NCc2cn(C)c3ccccc23)CCCCC1

Standard InChI:  InChI=1S/C32H41N6O9P/c1-20(39)35-25(16-21-10-12-23(13-11-21)47-48(44,45)46)30(42)37-32(14-6-3-7-15-32)31(43)36-26(17-28(33)40)29(41)34-18-22-19-38(2)27-9-5-4-8-24(22)27/h4-5,8-13,19,25-26H,3,6-7,14-18H2,1-2H3,(H2,33,40)(H,34,41)(H,35,39)(H,36,43)(H,37,42)(H2,44,45,46)/t25-,26-/m0/s1

Standard InChI Key:  FHZVQQVDTSEJNP-UIOOFZCWSA-N

Alternative Forms

1. Parent:

   

   ALA4776803

   ---

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: 684.69

Molecular Weight (Monoisotopic): 684.2673

AlogP: 1.19

#Rotatable Bonds: 14

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: 0.34

CX LogD: -2.77

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.12

Np Likeness Score: -0.29

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