ID: ALA1818098

Max Phase: Preclinical

Molecular Formula: C28H47N3O5S

Molecular Weight: 537.77

Molecule Type: Small molecule

Representations

Synonyms (1): Suvanine
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC1(C)CCC[C@]2(C)[C@H]3CC/C(=C\OS(=O)(=O)[O-])[C@H](CCc4ccoc4)[C@@]3(C)CC[C@@H]12.C[N+](C)=C(N)N

Standard InChI:  InChI=1S/C25H38O5S.C3H9N3/c1-23(2)12-5-13-25(4)21(23)10-14-24(3)20(8-6-18-11-15-29-16-18)19(7-9-22(24)25)17-30-31(26,27)28;1-6(2)3(4)5/h11,15-17,20-22H,5-10,12-14H2,1-4H3,(H,26,27,28);1-2H3,(H3,4,5)/b19-17+;/t20-,21-,22-,24+,25-;/m0./s1

Standard InChI Key:  MUGYGAQKMRBEQJ-VNINRLMRSA-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: 537.77

Molecular Weight (Monoisotopic): 537.3236

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. Bae J, Jeon JE, Lee YJ, Lee HS, Sim CJ, Oh KB, Shin J..  (2011)  Sesterterpenes from the tropical sponge Coscinoderma sp.,  74  (8): [PMID:21827183] [10.1021/np200492k]

2. Kim CK, Song IH, Park HY, Lee YJ, Lee HS, Sim CJ, Oh DC, Oh KB, Shin J..  (2014)  Suvanine sesterterpenes and deacyl irciniasulfonic acids from a tropical Coscinoderma sp. sponge.,  77  (6): [PMID:24828374] [10.1021/np500156n]

Source

Source(1):

• Scientific Literature