prop-2-yn-1-yl (S,2Z,4E)-6-hydroxy-6-((4aR,4bS,6aS,7S,9aS,9bS,9cS,10aS,10bR)-10b-hydroxy-4a,6a-dimethyl-4-oxo-4,4a,4b,5,6,6a,7,8,9,9a,9b,9c,10a,10b-tetradecahydro-1H-cyclopenta[1,2]phenanthro[9,10-b]oxiren-7-yl)-2,3-dimethylhepta-2,4-dienoate

ID: ALA4449005

Chembl Id: CHEMBL4449005

PubChem CID: 155520245

Max Phase: Preclinical

Molecular Formula: C31H40O6

Molecular Weight: 508.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCOC(=O)/C(C)=C(C)\C=C\[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C

Standard InChI:  InChI=1S/C31H40O6/c1-7-17-36-27(33)19(3)18(2)12-16-29(5,34)22-11-10-20-24-21(13-15-28(20,22)4)30(6)23(32)9-8-14-31(30,35)26-25(24)37-26/h1,8-9,12,16,20-22,24-26,34-35H,10-11,13-15,17H2,2-6H3/b16-12+,19-18-/t20-,21-,22-,24-,25-,26-,28-,29-,30-,31-/m0/s1

Standard InChI Key:  JFLUZYGWFMERKP-FVVHYIIPSA-N

Alternative Forms

1. Parent:

   

   ALA4449005

   ---

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: 508.66

Molecular Weight (Monoisotopic): 508.2825

AlogP: 3.91

#Rotatable Bonds: 5

Polar Surface Area: 96.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.12

CX Basic pKa: ┄

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.19

Np Likeness Score: 2.53

References

1. Crane EA, Heydenreuter W, Beck KR, Strajhar P, Vomacka J, Smiesko M, Mons E, Barth L, Neuburger M, Vedani A, Odermatt A, Sieber SA, Gademann K..  (2019)  Profiling withanolide A for therapeutic targets in neurodegenerative diseases.,  27  (12): [PMID:30929949] [10.1016/j.bmc.2019.03.022]

Source

Source(1):

• Scientific Literature