ID: ALA3298424

Max Phase: Preclinical

Molecular Formula: C29H46NNaO6S2

Molecular Weight: 569.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[S+]([O-])CCCN1CC=C(CC[C@H]2/C(=C/OS(=O)(=O)[O-])CC[C@H]3[C@]2(C)CC[C@H]2C(C)(C)CCC[C@]32C)C1=O.[Na+]

Standard InChI:  InChI=1S/C29H47NO6S2.Na/c1-27(2)14-6-15-29(4)24(27)12-16-28(3)23(22(9-11-25(28)29)20-36-38(33,34)35)10-8-21-13-18-30(26(21)31)17-7-19-37(5)32;/h13,20,23-25H,6-12,14-19H2,1-5H3,(H,33,34,35);/q;+1/p-1/b22-20+;/t23-,24-,25-,28+,29-,37?;/m0./s1

Standard InChI Key:  NHIZKUZVIUXLDI-LBLAKHEXSA-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: 569.83

Molecular Weight (Monoisotopic): 569.2845

AlogP: 5.67

#Rotatable Bonds: 9

Polar Surface Area: 106.97

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -1.43

CX Basic pKa:

CX LogP: 1.73

CX LogD: 1.00

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.22

Np Likeness Score: 2.44

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