ID: ALA3298423

Max Phase: Preclinical

Molecular Formula: C28H42NNaO7S

Molecular Weight: 537.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](C(=O)O)N1CC=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/C28H43NO7S.Na/c1-18(25(31)32)29-16-12-19(24(29)30)7-9-21-20(17-36-37(33,34)35)8-10-23-27(21,4)15-11-22-26(2,3)13-6-14-28(22,23)5;/h12,17-18,21-23H,6-11,13-16H2,1-5H3,(H,31,32)(H,33,34,35);/q;+1/p-1/b20-17+;/t18-,21+,22+,23+,27-,28+;/m1./s1

Standard InChI Key:  UKMJDUOALFBCNG-DOQNHBARSA-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: 537.72

Molecular Weight (Monoisotopic): 537.2760

AlogP: 5.37

#Rotatable Bonds: 7

Polar Surface Area: 121.21

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -1.44

CX Basic pKa:

CX LogP: 3.24

CX LogD: -0.92

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: 2.49

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