ID: ALA307068

Max Phase: Preclinical

Molecular Formula: C32H37NO10

Molecular Weight: 595.65

Molecule Type: Small molecule

Representations

Synonyms (1): 10-Benzoyloxy-Dehydroryanodine
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C1CCC2(O)C3(C)CC4(O)OC2(C1OC(=O)c1ccccc1)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C

Standard InChI:  InChI=1S/C32H37NO10/c1-17(2)29(38)24(42-23(35)20-12-9-15-33-20)30(39)25(4)16-28(37)26(29,5)32(30,40)31(43-28)21(18(3)13-14-27(25,31)36)41-22(34)19-10-7-6-8-11-19/h6-12,15,17,21,24,33,36-40H,3,13-14,16H2,1-2,4-5H3

Standard InChI Key:  PVGYNOAYBWEAJH-UHFFFAOYSA-N

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

Properties

Molecular Weight: 595.65

Molecular Weight (Monoisotopic): 595.2417

AlogP: 1.60

#Rotatable Bonds: 5

Polar Surface Area: 178.77

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.22

CX Basic pKa:

CX LogP: 2.33

CX LogD: 2.33

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.22

Np Likeness Score: 1.98

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