29-norlupan-3,20-dione

ID: ALA4520942

PubChem CID: 155542326

Max Phase: Preclinical

Molecular Formula: C29H46O2

Molecular Weight: 426.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C29H46O2/c1-18(30)19-10-13-26(4)16-17-28(6)20(24(19)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h19-22,24H,8-17H2,1-7H3/t19-,20+,21-,22+,24+,26+,27-,28+,29+/m0/s1

Standard InChI Key:  KBNLDLGROQKYEQ-XFPNZXGSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4520942

   ---

Molecule Features

Natural Product: Yes

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: 426.69

Molecular Weight (Monoisotopic): 426.3498

AlogP: 7.25

#Rotatable Bonds: 1

Polar Surface Area: 34.14

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.89

CX LogD: 6.89

Aromatic Rings: ┄

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: 2.91

References

1. Deng Y, Wu T, Zhai SQ, Li CH..  (2019)  Recent progress on anti-Toxoplasma drugs discovery: Design, synthesis and screening.,  183  [PMID:31585276] [10.1016/j.ejmech.2019.111711]

Source

Source(1):

• Scientific Literature