ID: ALA2087612

Max Phase: Preclinical

Molecular Formula: C54H83Na5O21S5

Molecular Weight: 1233.61

Molecule Type: Small molecule

Representations

Synonyms (1): Manadosterol A
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC1=CC(C)(C)[C@@H](/C=C\[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](OS(=O)(=O)[O-])[C@H]5C[C@H](O)[C@@H](OS(=O)(=O)[O-])C[C@]5(C)[C@H]4CC[C@]23C)[C@H]1CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C54H88O21S5.5Na/c1-29(35-14-16-39-34-23-46(72-77(59,60)61)43-25-47(73-78(62,63)64)49(75-80(68,69)70)28-54(43,9)41(34)19-21-51(35,39)6)10-12-32-31(3)26-50(4,5)37(32)13-11-30(2)36-15-17-38-33-22-45(71-76(56,57)58)42-24-44(55)48(74-79(65,66)67)27-53(42,8)40(33)18-20-52(36,38)7;;;;;/h11,13,26,29-30,32-49,55H,10,12,14-25,27-28H2,1-9H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);;;;;/q;5*+1/p-5/b13-11-;;;;;/t29-,30-,32+,33+,34+,35-,36-,37+,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,51-,52-,53-,54-;;;;;/m1...../s1

Standard InChI Key:  XDFYDGOBWUFTDP-MMCNXTPJSA-I

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: 1233.61

Molecular Weight (Monoisotopic): 1232.4422

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Ushiyama S, Umaoka H, Kato H, Suwa Y, Morioka H, Rotinsulu H, Losung F, Mangindaan RE, de Voogd NJ, Yokosawa H, Tsukamoto S..  (2012)  Manadosterols A and B, sulfonated sterol dimers inhibiting the Ubc13-Uev1A interaction, isolated from the marine sponge Lissodendryx fibrosa.,  75  (8): [PMID:22873794] [10.1021/np300352u]

Source

Source(1):

• Scientific Literature