2beta,3beta-Epoxy-olean-12-en-28-oic acid benzylamide

ID: ALA4476703

PubChem CID: 155538671

Max Phase: Preclinical

Molecular Formula: C37H53NO2

Molecular Weight: 543.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H]6O[C@@H]6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C37H53NO2/c1-32(2)17-19-37(31(39)38-23-24-11-9-8-10-12-24)20-18-35(6)25(26(37)21-32)13-14-29-34(5)22-27-30(40-27)33(3,4)28(34)15-16-36(29,35)7/h8-13,26-30H,14-23H2,1-7H3,(H,38,39)/t26-,27-,28-,29+,30-,34-,35+,36+,37-/m0/s1

Standard InChI Key:  XTTFCALXWGQFBH-RYMRHRFCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4476703

   ---

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: 543.84

Molecular Weight (Monoisotopic): 543.4076

AlogP: 8.48

#Rotatable Bonds: 3

Polar Surface Area: 41.63

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.40

CX LogP: 7.82

CX LogD: 7.82

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.31

Np Likeness Score: 2.22

References

1. Sommerwerk S, Heller L, Kuhfs J, Csuk R..  (2016)  Urea derivates of ursolic, oleanolic and maslinic acid induce apoptosis and are selective cytotoxic for several human tumor cell lines.,  119  [PMID:27149037] [10.1016/j.ejmech.2016.04.051]

Source

Source(1):

• Scientific Literature