ID: ALA2440763

Max Phase: Preclinical

Molecular Formula: C24H36BN5O12P2

Molecular Weight: 659.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnc(C(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)cn1)B(O)O

Standard InChI:  InChI=1S/C24H36BN5O12P2/c1-15(2)11-20(25(35)36)30-22(32)17(12-16-7-4-3-5-8-16)29-23(33)19-14-27-18(13-28-19)21(31)26-10-6-9-24(34,43(37,38)39)44(40,41)42/h3-5,7-8,13-15,17,20,34-36H,6,9-12H2,1-2H3,(H,26,31)(H,29,33)(H,30,32)(H2,37,38,39)(H2,40,41,42)/t17-,20-/m0/s1

Standard InChI Key:  FZLLYUHJRJSDPI-PXNSSMCTSA-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: 659.34

Molecular Weight (Monoisotopic): 659.1929

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