ID: ALA2273084

Max Phase: Preclinical

Molecular Formula: C32H42N2O10

Molecular Weight: 614.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@]2(NOCc3ccccc3)O[C@@]3(O)[C@]45O[C@@](O)(C[C@@]2(C)[C@@]4(O)CC[C@H](C)[C@H]5O)[C@]31C

Standard InChI:  InChI=1S/C32H42N2O10/c1-18(2)29(39)24(42-23(36)21-12-9-15-33-21)31(34-41-16-20-10-7-6-8-11-20)25(4)17-28(38)26(29,5)32(40,44-31)30(43-28)22(35)19(3)13-14-27(25,30)37/h6-12,15,18-19,22,24,33-35,37-40H,13-14,16-17H2,1-5H3/t19-,22+,24+,25-,26-,27-,28-,29+,30+,31-,32+/m0/s1

Standard InChI Key:  YFIZOHOVLRRETL-DXTBIAQZSA-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: 614.69

Molecular Weight (Monoisotopic): 614.2839

AlogP: 1.47

#Rotatable Bonds: 7

Polar Surface Area: 182.96

Molecular Species: NEUTRAL

HBA: 11

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.19

CX Basic pKa: 2.43

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.18

Np Likeness Score: 1.49

References

1. Jefferies PR, Lehmberg E, Lam WW, Casida JE..  (1993)  Bioactive ryanoids from nucleophilic additions to 4,12-seco-4,12-dioxoryanodine.,  36  (9): [PMID:8387597] [10.1021/jm00061a003]

Source

Source(1):

• Scientific Literature