11-Deoxy alisol F 24-acetate

ID: ALA4560147

PubChem CID: 155558519

Max Phase: Preclinical

Molecular Formula: C32H50O5

Molecular Weight: 514.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@H]([C@@H]1C[C@@H](C)C2=C3CC[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@@]3(C)C[C@@H]2O1)C(C)(C)O

Standard InChI:  InChI=1S/C32H50O5/c1-18-16-21(27(29(5,6)35)36-19(2)33)37-22-17-32(9)20(26(18)22)10-11-24-30(7)14-13-25(34)28(3,4)23(30)12-15-31(24,32)8/h18,21-24,27,35H,10-17H2,1-9H3/t18-,21+,22+,23+,24+,27-,30+,31+,32+/m1/s1

Standard InChI Key:  AKAICTWDPOOISW-XEDHJYNPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4560147

   ---

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: 514.75

Molecular Weight (Monoisotopic): 514.3658

AlogP: 6.41

#Rotatable Bonds: 3

Polar Surface Area: 72.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.43

CX LogD: 5.43

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: 3.08

References

1. Luan ZL, Huo XK, Dong PP, Tian XG, Sun CP, Lv X, Feng L, Ning J, Wang C, Zhang BJ, Ma XC..  (2019)  Highly potent non-steroidal FXR agonists protostane-type triterpenoids: Structure-activity relationship and mechanism.,  182  [PMID:31494470] [10.1016/j.ejmech.2019.111652]

Source

Source(1):

• Scientific Literature