ID: ALA3298428

Max Phase: Preclinical

Molecular Formula: C13H23NO5S

Molecular Weight: 305.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)CCCCC/C(C)=C\C(=O)NCCS(=O)(=O)O

Standard InChI:  InChI=1S/C13H23NO5S/c1-11(6-4-3-5-7-12(2)15)10-13(16)14-8-9-20(17,18)19/h10H,3-9H2,1-2H3,(H,14,16)(H,17,18,19)/b11-10-

Standard InChI Key:  HNRYAWCNPZFIFM-KHPPLWFESA-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: 305.40

Molecular Weight (Monoisotopic): 305.1297

AlogP: 1.48

#Rotatable Bonds: 10

Polar Surface Area: 100.54

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -0.95

CX Basic pKa:

CX LogP: -0.27

CX LogD: -1.54

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.36

Np Likeness Score: 0.75

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