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

ID: ALA4776802

Chembl Id: CHEMBL4776802

PubChem CID: 162642922

Max Phase: Preclinical

Molecular Formula: C30H40N5O9P

Molecular Weight: 645.65

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)NCCc2ccccc2)CCCCC1

Standard InChI:  InChI=1S/C30H40N5O9P/c1-20(36)33-24(18-22-10-12-23(13-11-22)44-45(41,42)43)28(39)35-30(15-6-3-7-16-30)29(40)34-25(19-26(31)37)27(38)32-17-14-21-8-4-2-5-9-21/h2,4-5,8-13,24-25H,3,6-7,14-19H2,1H3,(H2,31,37)(H,32,38)(H,33,36)(H,34,40)(H,35,39)(H2,41,42,43)/t24-,25-/m0/s1

Standard InChI Key:  DXNKCJDNNUJMLU-DQEYMECFSA-N

Alternative Forms

1. Parent:

   

   ALA4776802

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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: 645.65

Molecular Weight (Monoisotopic): 645.2564

AlogP: 0.74

#Rotatable Bonds: 15

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: 0.31

CX LogD: -2.80

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.14

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