ID: ALA5187621

Max Phase: Preclinical

Molecular Formula: C24H35NO8

Molecular Weight: 465.54

Representations

Canonical SMILES:  C=C(CO)C(=O)O[C@H]1C/C(C)=C/CC/C(CO)=C/[C@H]2OC(=O)[C@@H](CN[C@@H](C(=O)O)C(C)C)[C@H]12

Standard InChI:  InChI=1S/C24H35NO8/c1-13(2)21(22(28)29)25-10-17-20-18(32-23(30)15(4)11-26)8-14(3)6-5-7-16(12-27)9-19(20)33-24(17)31/h6,9,13,17-21,25-27H,4-5,7-8,10-12H2,1-3H3,(H,28,29)/b14-6+,16-9-/t17-,18-,19+,20+,21+/m0/s1

Standard InChI Key:  KQRCPLDDZIEDIA-WMQQYBLMSA-N

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

Properties

Molecular Weight: 465.54

Molecular Weight (Monoisotopic): 465.2363

AlogP: 1.35

#Rotatable Bonds: 9

Polar Surface Area: 142.39

Molecular Species: ZWITTERION

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.40

CX Basic pKa: 10.31

CX LogP: -0.90

CX LogD: -0.90

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.23

Np Likeness Score: 2.47

References

1. Bitchagno GTM, Schüffler A, Gross J, Krumb M, Tane P, Opatz T..  (2022)  Sesquiterpene Lactones from Vernonia tufnelliae: Structural Characterization and Biological Evaluation.,  85  (7.0): [PMID:35704432] [10.1021/acs.jnatprod.2c00055]

Source

Source(1):

• Scientific Literature