ID: ALA4581629

Max Phase: Preclinical

Molecular Formula: C38H57N5O5S2

Molecular Weight: 728.04

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncc(C(=O)N[C@@H](CC2CCC(C3CCCCC3)CC2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1

Standard InChI:  InChI=1S/C38H57N5O5S2/c1-25(2)20-33(36(44)41-32(18-19-50(4,47)48)21-27-10-12-29(23-39)13-11-27)42-37(45)34(43-38(46)35-24-40-26(3)49-35)22-28-14-16-31(17-15-28)30-8-6-5-7-9-30/h10-13,18-19,24-25,28,30-34H,5-9,14-17,20-23,39H2,1-4H3,(H,41,44)(H,42,45)(H,43,46)/b19-18+/t28?,31?,32-,33+,34+/m1/s1

Standard InChI Key:  AHUDQFXYXAGUTH-PHLFQAOUSA-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: 728.04

Molecular Weight (Monoisotopic): 727.3801

AlogP: 5.60

#Rotatable Bonds: 16

Polar Surface Area: 160.35

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.09

CX Basic pKa: 9.29

CX LogP: 4.41

CX LogD: 2.55

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.18

Np Likeness Score: -0.11

References

1. Xin BT, Huber EM, de Bruin G, Heinemeyer W, Maurits E, Espinal C, Du Y, Janssens M, Weyburne ES, Kisselev AF, Florea BI, Driessen C, van der Marel GA, Groll M, Overkleeft HS..  (2019)  Structure-Based Design of Inhibitors Selective for Human Proteasome β2c or β2i Subunits.,  62  (3): [PMID:30657666] [10.1021/acs.jmedchem.8b01884]

Source

Source(1):

• Scientific Literature