ID: ALA1915721

Max Phase: Preclinical

Molecular Formula: C56H81Na3O16S3

Molecular Weight: 1109.47

Molecule Type: Small molecule

Representations

Synonyms (1): Shishicrellastatin B
Synonyms from Alternative Forms(1):

Canonical SMILES:  C[C@H]([C@@H]1C[C@H]2C[C@](C)(OC2(C)C)[C@@H](CC[C@@H](C)[C@H]2CC=C3C4=C(CC[C@@]32C)[C@@]2(C)C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](C)C2=CC4)O1)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@]12CC[C@](O)(OC1)[C@@H](C)[C@@H]2[C@@H](OS(=O)(=O)[O-])C3.[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C56H84O16S3.3Na/c1-30(37-14-16-40-35-12-13-39-32(3)49(71-75(64,65)66)46(70-74(61,62)63)28-53(39,9)42(35)19-21-51(37,40)7)11-18-47-54(10)27-34(50(5,6)72-54)25-44(68-47)31(2)38-15-17-41-36-26-45(69-73(58,59)60)48-33(4)56(57)24-23-55(48,29-67-56)43(36)20-22-52(38,41)8;;;/h13,16,30-34,37-38,41,44-49,57H,11-12,14-15,17-29H2,1-10H3,(H,58,59,60)(H,61,62,63)(H,64,65,66);;;/q;3*+1/p-3/t30-,31+,32-,33+,34+,37-,38-,41+,44+,45+,46+,47-,48-,49+,51-,52-,53+,54+,55+,56+;;;/m1.../s1

Standard InChI Key:  IMBLPCSWKDGLIY-FQXWDWQFSA-K

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: 1109.47

Molecular Weight (Monoisotopic): 1108.4921

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. Murayama S, Imae Y, Takada K, Kikuchi J, Nakao Y, van Soest RW, Okada S, Matsunaga S..  (2011)  Shishicrellastatins, inhibitors of cathepsin B, from the marine sponge Crella (Yvesia) spinulata.,  19  (22): [PMID:21764589] [10.1016/j.bmc.2011.06.052]

Source

Source(1):

• Scientific Literature