ID: ALA2440764

Max Phase: Preclinical

Molecular Formula: C27H42BN5O13P2

Molecular Weight: 717.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCCCC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)cc1)NC(=O)c1cnccn1)B(O)O

Standard InChI:  InChI=1S/C27H42BN5O13P2/c1-18(2)15-23(28(38)39)33-25(35)21(32-26(36)22-17-29-12-13-30-22)16-19-6-8-20(9-7-19)46-14-3-5-24(34)31-11-4-10-27(37,47(40,41)42)48(43,44)45/h6-9,12-13,17-18,21,23,37-39H,3-5,10-11,14-16H2,1-2H3,(H,31,34)(H,32,36)(H,33,35)(H2,40,41,42)(H2,43,44,45)/t21-,23-/m0/s1

Standard InChI Key:  GPDPUVLAVFOQDS-GMAHTHKFSA-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: 717.41

Molecular Weight (Monoisotopic): 717.2347

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