10-deoxydehydro-dehydroryanodine

ID: ALA307828

Chembl Id: CHEMBL307828

PubChem CID: 44315287

Max Phase: Preclinical

Molecular Formula: C25H35NO8

Molecular Weight: 477.55

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 10-Deoxydehydro-Dehydroryanodine | CHEMBL307828|10-deoxydehydro-dehydroryanodine

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

Standard InChI:  InChI=1S/C25H35NO8/c1-13(2)23(30)17(33-16(27)15-7-6-10-26-15)24(31)18(4)12-22(29)19(23,5)25(24,32)21(34-22)11-14(3)8-9-20(18,21)28/h6-7,10,13-14,17,26,28-32H,8-9,11-12H2,1-5H3

Standard InChI Key:  DVOLMYKWQBPYBF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA307828

   10-Deoxydehydro-dehydroryanodine

Molecule Features

Natural Product: No

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: 477.55

Molecular Weight (Monoisotopic): 477.2363

AlogP: 0.84

#Rotatable Bonds: 3

Polar Surface Area: 152.47

Molecular Species: NEUTRAL

HBA: 8

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.24

CX Basic pKa: ┄

CX LogP: 1.10

CX LogD: 1.10

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: 2.12

References

1. 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]

Source

Source(1):

• Scientific Literature