ID: ALA311650

Max Phase: Preclinical

Molecular Formula: C26H36N2O9

Molecular Weight: 520.58

Molecule Type: Small molecule

Representations

Synonyms (1): 10-Methoxime-Ryanodine
Synonyms from Alternative Forms(1):

Canonical SMILES:  CO/N=C1\C(C)CCC2(O)C3(C)CC4(O)OC12C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C

Standard InChI:  InChI=1S/C26H36N2O9/c1-13(2)23(32)18(36-17(29)15-8-7-11-27-15)24(33)19(4)12-22(31)20(23,5)26(24,34)25(37-22)16(28-35-6)14(3)9-10-21(19,25)30/h7-8,11,13-14,18,27,30-34H,9-10,12H2,1-6H3/b28-16+

Standard InChI Key:  GUWJVDPXQKOSTN-LQKURTRISA-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: 520.58

Molecular Weight (Monoisotopic): 520.2421

AlogP: 0.45

#Rotatable Bonds: 4

Polar Surface Area: 174.06

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.21

CX Basic pKa: 1.52

CX LogP: 1.23

CX LogD: 1.23

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.24

Np Likeness Score: 1.84

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