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

ID: ALA4438535

Chembl Id: CHEMBL4438535

PubChem CID: 155513478

Max Phase: Preclinical

Molecular Formula: C31H38O5

Molecular Weight: 490.64

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]4C4=CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C

Standard InChI:  InChI=1S/C31H38O5/c1-7-17-35-28(33)19(3)18(2)13-16-30(5,34)23-12-11-20-25-21(14-15-29(20,23)4)31(6)22(26-27(25)36-26)9-8-10-24(31)32/h1,8-10,13,16,20-21,23,25-27,34H,11-12,14-15,17H2,2-6H3/b16-13+,19-18-/t20-,21-,23-,25-,26+,27-,29-,30-,31+/m0/s1

Standard InChI Key:  LIRXEOFSZLYPML-ALJSKACMSA-N

Alternative Forms

1. Parent:

   

   ALA4438535

   ---

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: 490.64

Molecular Weight (Monoisotopic): 490.2719

AlogP: 4.72

#Rotatable Bonds: 5

Polar Surface Area: 76.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.20

Np Likeness Score: 2.19

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