5,6,7,8-Tetrahydro-naphthalene-1-carboxylic acid {(S)-1-[(R)-3-methyl-1-((1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.0(2,6)]dec-4-yl)-butylcarbamoyl]-2-naphthalen-2-yl-ethyl}-amide

ID: ALA3794310

Chembl Id: CHEMBL3794310

PubChem CID: 127030638

Max Phase: Preclinical

Molecular Formula: C39H49BN2O4

Molecular Weight: 620.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cccc2c1CCCC2)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1

Standard InChI:  InChI=1S/C39H49BN2O4/c1-24(2)19-35(40-45-34-23-29-22-33(38(29,3)4)39(34,5)46-40)42-37(44)32(21-25-17-18-26-11-6-7-13-28(26)20-25)41-36(43)31-16-10-14-27-12-8-9-15-30(27)31/h6-7,10-11,13-14,16-18,20,24,29,32-35H,8-9,12,15,19,21-23H2,1-5H3,(H,41,43)(H,42,44)/t29-,32-,33-,34?,35-,39-/m0/s1

Standard InChI Key:  HOEKZZCRZYKNOL-NXIOHNEWSA-N

Alternative Forms

1. Parent:

   

   ALA3794310

   ---

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

Calculated Properties

Molecular Weight: 620.64

Molecular Weight (Monoisotopic): 620.3785

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. Lei M, Feng H, Wang C, Li H, Shi J, Wang J, Liu Z, Chen S, Hu S, Zhu Y..  (2016)  3D-QSAR-aided design, synthesis, in vitro and in vivo evaluation of dipeptidyl boronic acid proteasome inhibitors and mechanism studies.,  24  (11): [PMID:27117691] [10.1016/j.bmc.2016.04.025]

Source

Source(1):

• Scientific Literature