Ethyl 2-Formyl-23-hydroxy-A(1)-norolean-2,12-diene-28-oate

ID: ALA5290913

Chembl Id: CHEMBL5290913

Max Phase: Preclinical

Molecular Formula: C32H48O4

Molecular Weight: 496.73

Names and Identifiers

Canonical SMILES:  CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C(C=O)=C[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

Standard InChI:  InChI=1S/C32H48O4/c1-8-36-26(35)32-15-13-27(2,3)18-23(32)22-9-10-25-30(6,29(22,5)14-16-32)12-11-24-28(4,20-34)17-21(19-33)31(24,25)7/h9,17,19,23-25,34H,8,10-16,18,20H2,1-7H3/t23-,24-,25-,28-,29+,30+,31-,32-/m0/s1

Standard InChI Key:  BTRRMLLHGDTQIW-PIXUNXBDSA-N

Alternative Forms

1. Parent:

   

   ALA5290913

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 496.73

Molecular Weight (Monoisotopic): 496.3553

AlogP: 6.67

#Rotatable Bonds: 4

Polar Surface Area: 63.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.52

CX LogD: 5.52

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: 2.87

References

1. Gonçalves BMF, Mendes VIS, Silvestre SM, Salvador JAR..  (2023)  Design, synthesis, and biological evaluation of new arjunolic acid derivatives as anticancer agents.,  14  (2.0): [PMID:36846362] [10.1039/d2md00275b]

Source

Source(1):

• Scientific Literature