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

ID: ALA4791483

Chembl Id: CHEMBL4791483

PubChem CID: 162670814

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)NCCCc2c[nH]c3ccccc23)CCCCC1

Standard InChI:  InChI=1S/C33H43N6O9P/c1-21(40)37-27(18-22-11-13-24(14-12-22)48-49(45,46)47)31(43)39-33(15-5-2-6-16-33)32(44)38-28(19-29(34)41)30(42)35-17-7-8-23-20-36-26-10-4-3-9-25(23)26/h3-4,9-14,20,27-28,36H,2,5-8,15-19H2,1H3,(H2,34,41)(H,35,42)(H,37,40)(H,38,44)(H,39,43)(H2,45,46,47)/t27-,28-/m0/s1

Standard InChI Key:  HDGKLINFTFYKPY-NSOVKSMOSA-N

Alternative Forms

1. Parent:

   

   ALA4791483

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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: 1.61

#Rotatable Bonds: 16

Polar Surface Area: 242.04

Molecular Species: ACID

HBA: 7

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.79

CX Basic pKa: 1.79

CX LogP: 0.85

CX LogD: -2.26

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.08

Np Likeness Score: -0.09

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