ID: ALA2440765

Max Phase: Preclinical

Molecular Formula: C30H53BN4O14P2

Molecular Weight: 766.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(C(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)cc1)B(O)O

Standard InChI:  InChI=1S/C30H53BN4O14P2/c1-18(2)14-23(28(38)35-25(31(41)42)16-20(5)6)33-27(37)24(15-19(3)4)34-29(39)49-17-21-8-10-22(11-9-21)26(36)32-13-7-12-30(40,50(43,44)45)51(46,47)48/h8-11,18-20,23-25,40-42H,7,12-17H2,1-6H3,(H,32,36)(H,33,37)(H,34,39)(H,35,38)(H2,43,44,45)(H2,46,47,48)/t23-,24-,25-/m0/s1

Standard InChI Key:  MROKZPOVXOAKMW-SDHOMARFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 766.53

Molecular Weight (Monoisotopic): 766.3127

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Agyin JK, Santhamma B, Roy SS..  (2013)  Design, synthesis, and biological evaluation of bone-targeted proteasome inhibitors for multiple myeloma.,  23  (23): [PMID:24119559] [10.1016/j.bmcl.2013.09.043]

Source

Source(1):

• Scientific Literature