Ryanodine Derivative

ID: ALA308183

Chembl Id: CHEMBL308183

Cas Number: 15662-33-6

PubChem CID: 5114

Max Phase: Preclinical

Molecular Formula: C25H35NO9

Molecular Weight: 493.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C

Standard InChI:  InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3

Standard InChI Key:  JJSYXNQGLHBRRK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA308183

   Ryanadol

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 493.55

Molecular Weight (Monoisotopic): 493.2312

AlogP: -0.19

#Rotatable Bonds: 3

Polar Surface Area: 172.70

Molecular Species: NEUTRAL

HBA: 9

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.22

CX Basic pKa: ┄

CX LogP: 0.10

CX LogD: 0.10

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.28

Np Likeness Score: 2.51

References

1. Jefferies PR, Blumenkopf TA, Gengo PJ, Cole LC, Casida JE..  (1996)  Ryanodine action at calcium release channels. 1. importance of hydroxyl substituents.,  39  (12): [PMID:8691427] [10.1021/jm950711l]

2. Jefferies PR, Gengo PJ, Watson MJ, Casida JE..  (1996)  Ryanodine action at calcium release channels. 2. relation to substituents of the cyclohexane ring.,  39  (12): [PMID:8691428] [10.1021/jm950712d]

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays