ID: ALA5182436

Max Phase: Preclinical

Molecular Formula: C26H41NO32S4

Molecular Weight: 1007.86

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](CSO)[C@@H](OS(=O)(=O)O)[C@@H](O[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O)O[C@H]4C(=O)O)O[C@@H]3O)O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C26H41NO32S4/c1-4(28)27-7-9(30)8(29)6(2-50-61(41,42)43)51-24(7)54-15-10(31)11(32)25(56-19(15)21(36)37)53-13-5(3-60-40)14(58-62(44,45)46)26(57-22(13)38)55-16-12(33)17(59-63(47,48)49)23(39)52-18(16)20(34)35/h5-19,22-26,29-33,38-40H,2-3H2,1H3,(H,27,28)(H,34,35)(H,36,37)(H,41,42,43)(H,44,45,46)(H,47,48,49)/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14+,15-,16-,17+,18+,19-,22-,23+,24+,25+,26-/m0/s1

Standard InChI Key:  CEUWOBRJYFGRQF-VPLKLZIGSA-N

Molecule Features

Natural Product: No

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: 1007.86

Molecular Weight (Monoisotopic): 1007.0495

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. González-Cardenete MA, Hamulić D, Miquel-Leal FJ, González-Zapata N, Jimenez-Jarava OJ, Brand YM, Restrepo-Mendez LC, Martinez-Gutierrez M, Betancur-Galvis LA, Marín ML..  (2022)  Antiviral Profiling of C-18- or C-19-Functionalized Semisynthetic Abietane Diterpenoids.,  85  (8.0): [PMID:35969814] [10.1021/acs.jnatprod.2c00464]

Source

Source(1):

• Scientific Literature