(2S,3R,4R,4aS,12aR)-3,4,7,10-tetrahydroxy-2-(hydroxymethyl)-8,9-dimethyl-4,4a-dihydro-2H-naphtho[2,3-b]pyrano[2,3-e][1,4]oxathiine-6,11(3H,12aH)-dione

ID: ALA4756001

Chembl Id: CHEMBL4756001

PubChem CID: 162655199

Max Phase: Preclinical

Molecular Formula: C18H18O9S

Molecular Weight: 410.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(C)c(O)c2c(c1O)C(=O)C1=C(S[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O1)C2=O

Standard InChI:  InChI=1S/C18H18O9S/c1-4-5(2)10(21)8-7(9(4)20)12(23)15-17(13(8)24)28-18-16(27-15)14(25)11(22)6(3-19)26-18/h6,11,14,16,18-22,25H,3H2,1-2H3/t6-,11-,14+,16-,18+/m0/s1

Standard InChI Key:  FQNDQZNYGKQGFY-JERVJHNASA-N

Alternative Forms

1. Parent:

   

   ALA4756001

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 410.40

Molecular Weight (Monoisotopic): 410.0672

AlogP: -0.12

#Rotatable Bonds: 1

Polar Surface Area: 153.75

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.80

CX Basic pKa: ┄

CX LogP: 0.91

CX LogD: 0.89

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.40

Np Likeness Score: 1.31

References

1. Pislyagin E,Kozlovskiy S,Menchinskaya E,Chingizova E,Likhatskaya G,Gorpenchenko T,Sabutski Y,Polonik S,Aminin D.  (2021)  Synthetic 1,4-Naphthoquinones inhibit P2X7 receptors in murine neuroblastoma cells.,  31  [PMID:33401207] [10.1016/j.bmc.2020.115975]

Source

Source(1):

• Scientific Literature