ID: ALA2376193

Max Phase: Preclinical

Molecular Formula: C39H62BNO5

Molecular Weight: 635.74

Molecule Type: Small molecule

Representations

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

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

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