ID: ALA5286225

Max Phase: Preclinical

Molecular Formula: C20H26N2O6S2

Molecular Weight: 454.57

Representations

Canonical SMILES:  CS[C@@]12C[C@@H]3C(=O)CC[C@H](O)[C@@H]3N1C(=O)[C@]1(SC)C[C@H]3C(=O)CC[C@@H](O)[C@@H]3N1C2=O

Standard InChI:  InChI=1S/C20H26N2O6S2/c1-29-19-7-9-11(23)3-5-13(25)15(9)21(19)18(28)20(30-2)8-10-12(24)4-6-14(26)16(10)22(20)17(19)27/h9-10,13-16,25-26H,3-8H2,1-2H3/t9-,10+,13+,14-,15-,16-,19-,20-/m1/s1

Standard InChI Key:  FZVZQZDYZWKKHU-AILIBSFYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 454.57

Molecular Weight (Monoisotopic): 454.1232

AlogP: 0.00

#Rotatable Bonds: 2

Polar Surface Area: 115.22

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.53

CX LogD: 0.53

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: 1.45

References

1. El-Hossary EM, Cheng C, Hamed MM, Hamed MM, El-Sayed Hamed AN, Ohlsen K, Hentschel U, Abdelmohsen UR..  (2017)  Antifungal potential of marine natural products.,  126  [PMID:27936443] [10.1016/j.ejmech.2016.11.022]

Source

Source(1):

• Scientific Literature