ID: ALA1159886

Max Phase: Preclinical

Molecular Formula: C29H39NO12

Molecular Weight: 593.63

Molecule Type: Small molecule

Representations

Synonyms (1): Ryanodine-Hemi-Succinate
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC1CCC2(O)C3(OC4(O)C[C@]2(C)C2(O)[C@H](OC(=O)c5ccc[nH]5)C(O)(C(C)C)C4(C)C32O)[C@@H]1OC(=O)CCC(=O)O

Standard InChI:  InChI=1S/C29H39NO12/c1-14(2)26(37)21(41-20(34)16-7-6-12-30-16)27(38)22(4)13-25(36)23(26,5)29(27,39)28(42-25)19(15(3)10-11-24(22,28)35)40-18(33)9-8-17(31)32/h6-7,12,14-15,19,21,30,35-39H,8-11,13H2,1-5H3,(H,31,32)/t15?,19-,21-,22+,23?,24?,25?,26?,27?,28?,29?/m1/s1

Standard InChI Key:  CHFBHBONOVYZBO-JFHFAMTHSA-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: 593.63

Molecular Weight (Monoisotopic): 593.2472

AlogP: 0.23

#Rotatable Bonds: 7

Polar Surface Area: 216.07

Molecular Species: ACID

HBA: 11

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.63

CX Basic pKa:

CX LogP: 0.37

CX LogD: -2.97

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: 2.11

References

1. Gerzon K, Humerickhouse RA, Besch HR, Bidasee KR, Emmick JT, Roeske RW, Tian Z, Ruest L, Sutko JL..  (1993)  Amino- and guanidinoacylryanodines: basic ryanodine esters with enhanced affinity for the sarcoplasmic reticulum Ca(2+)-release channel.,  36  (10): [PMID:8388466] [10.1021/jm00062a003]

Source

Source(1):

• Scientific Literature