3-O-(3,5-dinitrobenzoyl)maslinic acid

ID: ALA4548377

PubChem CID: 155554348

Max Phase: Preclinical

Molecular Formula: C37H50N2O9

Molecular Weight: 666.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)c6cc([N+](=O)[O-])cc([N+](=O)[O-])c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C37H50N2O9/c1-32(2)12-14-37(31(42)43)15-13-35(6)24(25(37)19-32)8-9-28-34(5)20-26(40)29(33(3,4)27(34)10-11-36(28,35)7)48-30(41)21-16-22(38(44)45)18-23(17-21)39(46)47/h8,16-18,25-29,40H,9-15,19-20H2,1-7H3,(H,42,43)/t25-,26+,27-,28+,29-,34-,35+,36+,37-/m0/s1

Standard InChI Key:  TYPIJMUWBFWBOW-PCFMNPKBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4548377

   ---

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: 666.81

Molecular Weight (Monoisotopic): 666.3516

AlogP: 7.89

#Rotatable Bonds: 5

Polar Surface Area: 170.11

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.74

CX Basic pKa: ┄

CX LogP: 7.90

CX LogD: 5.29

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.14

Np Likeness Score: 2.22

References

1. Serbian I, Siewert B, Al-Harrasi A, Csuk R..  (2019)  2-O-(2-chlorobenzoyl) maslinic acid triggers apoptosis in A2780 human ovarian carcinoma cells.,  180  [PMID:31330447] [10.1016/j.ejmech.2019.07.049]

Source

Source(1):

• Scientific Literature