ID: ALA3298427

Max Phase: Preclinical

Molecular Formula: C27H42NNaO8S2

Molecular Weight: 573.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CCC[C@]2(C)[C@H]3CC/C(=C\OS(=O)(=O)[O-])[C@H](CCC4=CC(=O)N(CCS(=O)(=O)O)C4)[C@@]3(C)CC[C@@H]12.[Na+]

Standard InChI:  InChI=1S/C27H43NO8S2.Na/c1-25(2)11-5-12-27(4)22(25)10-13-26(3)21(20(7-9-23(26)27)18-36-38(33,34)35)8-6-19-16-24(29)28(17-19)14-15-37(30,31)32;/h16,18,21-23H,5-15,17H2,1-4H3,(H,30,31,32)(H,33,34,35);/q;+1/p-1/b20-18+;/t21-,22-,23-,26+,27-;/m0./s1

Standard InChI Key:  OKLAXQYKCQBVKC-MNMNNRCESA-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: 573.77

Molecular Weight (Monoisotopic): 573.2430

AlogP: 4.79

#Rotatable Bonds: 8

Polar Surface Area: 138.28

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -1.48

CX Basic pKa:

CX LogP: 1.25

CX LogD: -1.14

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: 2.41

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