Methyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-oleana-2,12-dien-28-oyl]alaninate

ID: ALA2376192

PubChem CID: 73348809

Max Phase: Preclinical

Molecular Formula: C40H64BNO5

Molecular Weight: 649.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](C)NC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC=C(B5OC(C)(C)C(C)(C)O5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

Standard InChI:  InChI=1S/C40H64BNO5/c1-25(31(43)45-13)42-32(44)40-22-20-33(2,3)24-27(40)26-14-15-29-37(10)18-17-30(41-46-35(6,7)36(8,9)47-41)34(4,5)28(37)16-19-39(29,12)38(26,11)21-23-40/h14,17,25,27-29H,15-16,18-24H2,1-13H3,(H,42,44)/t25-,27-,28-,29+,37-,38+,39+,40-/m0/s1

Standard InChI Key:  POEASYNZAQKRPR-XPCSEUKOSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2376192

   methyl (2S)-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]propanoate

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: 649.77

Molecular Weight (Monoisotopic): 649.4878

AlogP: ┄

#Rotatable Bonds: ┄

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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. 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