ID: ALA4794342

Max Phase: Preclinical

Molecular Formula: C34H42ClN3O7

Molecular Weight: 640.18

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](CC(C)C)C(=O)c2ccco2)cc1

Standard InChI:  InChI=1S/C34H42ClN3O7/c1-21(2)18-26(30(39)29-8-7-17-44-29)36-31(40)27(19-22-9-13-24(35)14-10-22)37-32(41)28(38-33(42)45-34(3,4)5)20-23-11-15-25(43-6)16-12-23/h7-17,21,26-28H,18-20H2,1-6H3,(H,36,40)(H,37,41)(H,38,42)/t26-,27-,28-/m0/s1

Standard InChI Key:  XZDIKWKGTBGAOI-KCHLEUMXSA-N

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

Properties

Molecular Weight: 640.18

Molecular Weight (Monoisotopic): 639.2711

AlogP: 5.52

#Rotatable Bonds: 14

Polar Surface Area: 135.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.71

CX Basic pKa:

CX LogP: 5.67

CX LogD: 5.67

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.20

Np Likeness Score: -0.49

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