ID: ALA3298321

Max Phase: Preclinical

Molecular Formula: C27H40NNaO7S

Molecular Weight: 523.69

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=CCN(CC(=O)O)C4=O)[C@@]3(C)CC[C@@H]12.[Na+]

Standard InChI:  InChI=1S/C27H41NO7S.Na/c1-25(2)12-5-13-27(4)21(25)10-14-26(3)20(19(7-9-22(26)27)17-35-36(32,33)34)8-6-18-11-15-28(24(18)31)16-23(29)30;/h11,17,20-22H,5-10,12-16H2,1-4H3,(H,29,30)(H,32,33,34);/q;+1/p-1/b19-17+;/t20-,21-,22-,26+,27-;/m0./s1

Standard InChI Key:  ZZXFLLORLBZWOB-SSDJCRSCSA-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: 523.69

Molecular Weight (Monoisotopic): 523.2604

AlogP: 4.98

#Rotatable Bonds: 7

Polar Surface Area: 121.21

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -1.45

CX Basic pKa:

CX LogP: 2.71

CX LogD: -1.50

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: 2.56

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