N-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-oleana-2,12-dien-28-oyl]glycine

ID: ALA2376191

PubChem CID: 72197261

Max Phase: Preclinical

Molecular Formula: C38H60BNO5

Molecular Weight: 621.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)NCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC=C(B6OC(C)(C)C(C)(C)O6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C38H60BNO5/c1-31(2)18-20-38(30(43)40-23-29(41)42)21-19-36(10)24(25(38)22-31)12-13-27-35(9)16-15-28(39-44-33(5,6)34(7,8)45-39)32(3,4)26(35)14-17-37(27,36)11/h12,15,25-27H,13-14,16-23H2,1-11H3,(H,40,43)(H,41,42)/t25-,26-,27+,35-,36+,37+,38-/m0/s1

Standard InChI Key:  JJGGJZCEGQZKCL-MSBUISITSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2376191

   2-[[(4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carbonyl]amino]acetic acid

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: 621.71

Molecular Weight (Monoisotopic): 621.4565

AlogP: ┄

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HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

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Np Likeness Score: ┄

References

1. Moreira VM, Salvador JA, Simões S, Destro F, Gavioli R..  (2013)  Novel oleanolic vinyl boronates: synthesis and antitumor activity.,  63  [PMID:23455056] [10.1016/j.ejmech.2013.01.040]

Source

Source(1):

• Scientific Literature