ID: ALA3298429

Max Phase: Preclinical

Molecular Formula: C13H24NNaO5S

Molecular Weight: 307.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=C/C(=O)NCCS(=O)(=O)[O-])CCCCC[C@H](C)O.[Na+]

Standard InChI:  InChI=1S/C13H25NO5S.Na/c1-11(6-4-3-5-7-12(2)15)10-13(16)14-8-9-20(17,18)19;/h10,12,15H,3-9H2,1-2H3,(H,14,16)(H,17,18,19);/q;+1/p-1/b11-10-;/t12-;/m0./s1

Standard InChI Key:  VVSWTDKPFWMVFS-POTAGUDUSA-M

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: 307.41

Molecular Weight (Monoisotopic): 307.1453

AlogP: 1.27

#Rotatable Bonds: 10

Polar Surface Area: 103.70

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -0.88

CX Basic pKa:

CX LogP: -0.31

CX LogD: -1.57

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.32

Np Likeness Score: 1.04

References

1. 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