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

ID: ALA2376193

PubChem CID: 73351901

Max Phase: Preclinical

Molecular Formula: C39H62BNO5

Molecular Weight: 635.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](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)C(=O)O

Standard InChI:  InChI=1S/C39H62BNO5/c1-24(30(42)43)41-31(44)39-21-19-32(2,3)23-26(39)25-13-14-28-36(10)17-16-29(40-45-34(6,7)35(8,9)46-40)33(4,5)27(36)15-18-38(28,12)37(25,11)20-22-39/h13,16,24,26-28H,14-15,17-23H2,1-12H3,(H,41,44)(H,42,43)/t24-,26-,27-,28+,36-,37+,38+,39-/m0/s1

Standard InChI Key:  JNTYEYWDQJWPAX-SFISAJTGSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2376193

   (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]propanoic 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: 635.74

Molecular Weight (Monoisotopic): 635.4721

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. 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