Benzyl 3beta-[(L-leucine)amino]-11-oxo-olean-12-en-30-oate

ID: ALA4513636

PubChem CID: 155538970

Max Phase: Preclinical

Molecular Formula: C43H64N2O4

Molecular Weight: 673.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](N)C(=O)N[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C

Standard InChI:  InChI=1S/C43H64N2O4/c1-27(2)23-31(44)36(47)45-34-16-17-41(7)33(38(34,3)4)15-18-43(9)35(41)32(46)24-29-30-25-40(6,20-19-39(30,5)21-22-42(29,43)8)37(48)49-26-28-13-11-10-12-14-28/h10-14,24,27,30-31,33-35H,15-23,25-26,44H2,1-9H3,(H,45,47)/t30-,31-,33-,34-,35+,39+,40-,41-,42+,43+/m0/s1

Standard InChI Key:  XBCNQNMMMAZTRM-MGOPIECCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4513636

   ---

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: 673.00

Molecular Weight (Monoisotopic): 672.4866

AlogP: 8.57

#Rotatable Bonds: 7

Polar Surface Area: 98.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.23

CX LogP: 8.51

CX LogD: 7.62

Aromatic Rings: 1

Heavy Atoms: 49

QED Weighted: 0.28

Np Likeness Score: 2.04

References

1. Zhou F, Wu GR, Cai DS, Xu B, Yan MM, Ma T, Guo WB, Zhang WX, Huang XM, Jia XH, Yang YQ, Gao F, Wang PL, Lei HM..  (2019)  Synthesis and biological activity of glycyrrhetinic acid derivatives as antitumor agents.,  178  [PMID:31226654] [10.1016/j.ejmech.2019.06.029]

Source

Source(1):

• Scientific Literature