N-BUTYLRYANODINE

ID: ALA2273044

Max Phase: Preclinical

Molecular Formula: C29H43NO9

Molecular Weight: 549.66

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CCCCn1cccc1C(=O)O[C@H]1[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@]4(C)[C@@]1(O)C(C)C

Standard InChI:  InChI=1S/C29H43NO9/c1-7-8-13-30-14-9-10-18(30)20(32)38-21-26(35,16(2)3)23(6)25(34)15-22(5)24(33)12-11-17(4)19(31)28(24,39-25)29(23,37)27(21,22)36/h9-10,14,16-17,19,21,31,33-37H,7-8,11-13,15H2,1-6H3/t17-,19+,21+,22-,23-,24-,25-,26+,27+,28+,29+/m0/s1

Standard InChI Key:  PHNJCRODANVSRH-AIVVSLIQSA-N

Associated Targets(non-human)

Ryanodine receptor 1 126 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 549.66Molecular Weight (Monoisotopic): 549.2938AlogP: 1.09#Rotatable Bonds: 6
Polar Surface Area: 161.84Molecular Species: NEUTRALHBA: 10HBD: 6
#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): 6#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.24CX Basic pKa: CX LogP: 1.65CX LogD: 1.65
Aromatic Rings: 1Heavy Atoms: 39QED Weighted: 0.29Np Likeness Score: 2.00

References

1. Waterhouse AL, Pessah IN, Francini AO, Casida JE..  (1987)  Structural aspects of ryanodine action and selectivity.,  30  (4): [PMID:2435905] [10.1021/jm00387a022]

Source