ID: ALA518564

Max Phase: Preclinical

Molecular Formula: C31H45NaO5S

Molecular Weight: 530.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(OS(=O)(=O)[O-])ccc1O.[Na+]

Standard InChI:  InChI=1S/C31H46O5S.Na/c1-24(2)11-7-12-25(3)13-8-14-26(4)15-9-16-27(5)17-10-18-28(6)19-20-29-23-30(21-22-31(29)32)36-37(33,34)35;/h11,13,15,17,19,21-23,32H,7-10,12,14,16,18,20H2,1-6H3,(H,33,34,35);/q;+1/p-1/b25-13+,26-15+,27-17+,28-19+;

Standard InChI Key:  LEWAKXCOPJBHOG-OTSBZYCPSA-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: 530.77

Molecular Weight (Monoisotopic): 530.3066

AlogP: 8.99

#Rotatable Bonds: 16

Polar Surface Area: 83.83

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -1.96

CX Basic pKa:

CX LogP: 9.26

CX LogD: 6.88

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.16

Np Likeness Score: 1.22

References

1. Bifulco G, Bruno I, Minale L, Riccio R, Debitus C, Bourdy G, Vassas A, Lavayre J.  (1995)  Bioactive Prenylhydroquinone Sulfates and a Novel C 31 Furanoterpene Alcohol Sulfate from the Marine Sponge, Ircinia Sp. ,  58  (9): [10.1021/np50123a017]

Source

Source(1):

• Scientific Literature