(S)-N-((S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl)-3-(4-hydroxyphenyl)-2-((S)-3-(4-methoxyphenyl)-2-(4-methylphenylsulfonamido)propanamido)propanamide

ID: ALA4799302

Chembl Id: CHEMBL4799302

PubChem CID: 162676942

Max Phase: Preclinical

Molecular Formula: C36H41N3O8S

Molecular Weight: 675.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C[C@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)c2ccco2)cc1

Standard InChI:  InChI=1S/C36H41N3O8S/c1-23(2)20-30(34(41)33-6-5-19-47-33)37-35(42)31(21-25-9-13-27(40)14-10-25)38-36(43)32(22-26-11-15-28(46-4)16-12-26)39-48(44,45)29-17-7-24(3)8-18-29/h5-19,23,30-32,39-40H,20-22H2,1-4H3,(H,37,42)(H,38,43)/t30-,31-,32-/m0/s1

Standard InChI Key:  MZBQGKNMZPKPJB-CPCREDONSA-N

Alternative Forms

1. Parent:

   

   ALA4799302

   ---

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: 675.80

Molecular Weight (Monoisotopic): 675.2614

AlogP: 4.33

#Rotatable Bonds: 16

Polar Surface Area: 164.04

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.44

CX Basic pKa: ┄

CX LogP: 5.21

CX LogD: 5.21

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.13

Np Likeness Score: -0.50

References

1. Sun Q,Zhou T,Xi D,Li X,Lü Z,Xu F,Wang C,Niu Y,Xu P.  (2020)  Design and synthesis of tripeptidyl furylketones as selective inhibitors against the β5 subunit of human 20S proteasome.,  192  [PMID:32146375] [10.1016/j.ejmech.2020.112160]

Source

Source(1):

• Scientific Literature