N1-Hydroxy-N4-((S)-1-(((R)-3-methyl-1-((3aR,4R,6R,7aS)-5,5,7a-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butyl)amino)-1-oxo-3-phenylpropan-2-yl)terephthalamide

ID: ALA4457519

PubChem CID: 155525899

Max Phase: Preclinical

Molecular Formula: C32H42BN3O6

Molecular Weight: 575.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)NO)cc1)B1O[C@@H]2[C@@H]3C[C@H](C[C@]2(C)O1)C3(C)C

Standard InChI:  InChI=1S/C32H42BN3O6/c1-19(2)15-26(33-41-27-24-17-23(31(24,3)4)18-32(27,5)42-33)35-30(39)25(16-20-9-7-6-8-10-20)34-28(37)21-11-13-22(14-12-21)29(38)36-40/h6-14,19,23-27,40H,15-18H2,1-5H3,(H,34,37)(H,35,39)(H,36,38)/t23-,24+,25+,26+,27-,32+/m1/s1

Standard InChI Key:  QYHXZQYOKREYDR-LNKUNNGKSA-N

Molfile:  

 
     RDKit          2D

 45 49  0  0  0  0  0  0  0  0999 V2000
   34.6027  -26.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8969  -27.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6072  -27.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4308  -28.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1385  -28.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8462  -28.7627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1385  -27.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5539  -28.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2616  -28.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9693  -28.3499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2616  -29.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6770  -28.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3847  -28.3499    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   32.1318  -28.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4707  -27.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2700  -27.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6749  -28.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4865  -28.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4945  -26.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6767  -26.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8540  -26.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0756  -28.7792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.0715  -27.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9091  -25.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.9010  -28.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.6770  -29.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3847  -29.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3847  -30.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0924  -29.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5539  -27.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7199  -28.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0127  -28.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0158  -29.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7321  -29.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4364  -29.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3105  -29.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6004  -29.5934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3151  -30.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2616  -27.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9691  -27.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6763  -27.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6767  -26.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9641  -25.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2598  -26.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8951  -30.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 17  1  0
 16 15  1  0
 15 13  1  0
 16 17  1  0
 16 20  1  0
 17 18  1  0
 18  2  1  0
  2 19  1  0
 19 20  1  0
 16 21  1  6
 17 22  1  6
 18 23  1  0
 23 19  1  0
 19 24  1  1
 18 25  1  1
 12 26  1  6
 26 27  1  0
 27 28  1  0
 27 29  1  0
  8 30  1  1
  4 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35  4  1  0
 33 36  1  0
 36 37  1  0
 36 38  2  0
 30 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 37 45  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4457519

   ---

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

Calculated Properties

Molecular Weight: 575.52

Molecular Weight (Monoisotopic): 575.3167

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. Zhou Y, Liu X, Xue J, Liu L, Liang T, Li W, Yang X, Hou X, Fang H..  (2020)  Discovery of Peptide Boronate Derivatives as Histone Deacetylase and Proteasome Dual Inhibitors for Overcoming Bortezomib Resistance of Multiple Myeloma.,  63  (9): [PMID:32267687] [10.1021/acs.jmedchem.9b02161]

Source

Source(1):

• Scientific Literature