ID: ALA4471371

Max Phase: Preclinical

Molecular Formula: C31H41NO6

Molecular Weight: 523.67

Molecule Type: Unknown

Representations

Canonical SMILES:  C#CCO/N=C1\C=CC[C@]2(O)[C@H]3O[C@H]3[C@H]3[C@@H]4CC[C@H]([C@@](C)(O)[C@H]5CC(C)=C(C)C(=O)O5)[C@@]4(C)CC[C@@H]3[C@@]12C

Standard InChI:  InChI=1S/C31H41NO6/c1-7-15-36-32-22-9-8-13-31(35)26-25(38-26)24-19-10-11-21(28(19,4)14-12-20(24)29(22,31)5)30(6,34)23-16-17(2)18(3)27(33)37-23/h1,8-9,19-21,23-26,34-35H,10-16H2,2-6H3/b32-22+/t19-,20-,21-,23+,24-,25-,26-,28-,29-,30+,31-/m0/s1

Standard InChI Key:  ZOCDTCQFVAYJBS-KDBLBCFBSA-N

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

Properties

Molecular Weight: 523.67

Molecular Weight (Monoisotopic): 523.2934

AlogP: 3.93

#Rotatable Bonds: 4

Polar Surface Area: 100.88

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.08

CX Basic pKa: 3.33

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: 2.83

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