N-(3beta-Acetyloxy-11-oxo-olean-12-en-28-oyl)acetamidoethyl 3-{2-[(3,5-dimethyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}propionamide)boron difluoride

ID: ALA4536859

PubChem CID: 155548344

Max Phase: Preclinical

Molecular Formula: C48H67BF2N4O5

Molecular Weight: 828.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCNC(=O)CCC6=[N+]7C(=Cc8c(C)cc(C)n8[B-]7(F)F)C=C6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C

Standard InChI:  InChI=1S/C48H67BF2N4O5/c1-29-25-30(2)54-36(29)26-33-12-11-32(55(33)49(54,50)51)13-14-40(58)52-23-24-53-42(59)45(7)20-19-44(6)21-22-47(9)34(35(44)28-45)27-37(57)41-46(8)17-16-39(60-31(3)56)43(4,5)38(46)15-18-48(41,47)10/h11-12,25-27,35,38-39,41H,13-24,28H2,1-10H3,(H,52,58)(H,53,59)/t35-,38-,39-,41+,44+,45-,46-,47+,48+/m0/s1

Standard InChI Key:  UJVMQBCESOOVDC-OGXLMLBISA-N

Molfile:  

 
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M  CHG  2   2  -1   4   1
M  END

Alternative Forms

1. Parent:

   

   ALA4536859

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 828.89

Molecular Weight (Monoisotopic): 828.5173

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. Brandes B, Hoenke S, Fischer L, Csuk R..  (2020)  Design, synthesis and cytotoxicity of BODIPY FL labelled triterpenoids.,  185  [PMID:31718946] [10.1016/j.ejmech.2019.111858]

Source

Source(1):

• Scientific Literature