21-nor-9-oxo-dehydroryanodine

ID: ALA419462

Chembl Id: CHEMBL419462

PubChem CID: 44314447

Max Phase: Preclinical

Molecular Formula: C24H31NO10

Molecular Weight: 493.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C1(O)C(OC(=O)c2ccc[nH]2)C2(O)C3(C)CC4(O)OC5(C(O)CCC(=O)C35O)C2(O)C41C

Standard InChI:  InChI=1S/C24H31NO10/c1-11(2)20(30)16(34-15(28)12-6-5-9-25-12)22(32)17(3)10-19(29)18(20,4)24(22,33)23(35-19)14(27)8-7-13(26)21(17,23)31/h5-6,9,11,14,16,25,27,29-33H,7-8,10H2,1-4H3

Standard InChI Key:  RMESKCSJGUUEAK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA419462

   (2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-5-oxo-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl) 1H-pyrrole-2-carboxylate

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: 493.51

Molecular Weight (Monoisotopic): 493.1948

AlogP: -1.25

#Rotatable Bonds: 3

Polar Surface Area: 189.77

Molecular Species: NEUTRAL

HBA: 10

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.02

CX Basic pKa: ┄

CX LogP: -0.77

CX LogD: -0.77

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.25

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]

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]

Source

Source(1):

• Scientific Literature