sodium(S)-2b-methyl-3,6-dioxo-2,3,6,12b-tetrahydro-1H-tetrapheno[5,4-bc]furan-11-yl sulfate

ID: ALA3403663

Chembl Id: CHEMBL3403663

PubChem CID: 118729944

Max Phase: Preclinical

Molecular Formula: C20H13NaO7S

Molecular Weight: 398.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@]12CCC(=O)c3coc(c31)C(=O)c1cc3cccc(OS(=O)(=O)[O-])c3cc12.[Na+]

Standard InChI:  InChI=1S/C20H14O7S.Na/c1-20-6-5-15(21)13-9-26-19(17(13)20)18(22)12-7-10-3-2-4-16(27-28(23,24)25)11(10)8-14(12)20;/h2-4,7-9H,5-6H2,1H3,(H,23,24,25);/q;+1/p-1/t20-;/m0./s1

Standard InChI Key:  OXHWTQBCGLHGQP-BDQAORGHSA-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

Calculated Properties

Molecular Weight: 398.39

Molecular Weight (Monoisotopic): 398.0460

AlogP: 3.44

#Rotatable Bonds: 2

Polar Surface Area: 110.88

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -2.20

CX Basic pKa: ┄

CX LogP: 0.77

CX LogD: 0.38

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: 1.75

References

1. Thorson MK, Van Wagoner RM, Harper MK, Ireland CM, Majtan T, Kraus JP, Barrios AM..  (2015)  Marine natural products as inhibitors of cystathionine beta-synthase activity.,  25  (5): [PMID:25666819] [10.1016/j.bmcl.2015.01.013]

Source

Source(1):

• Scientific Literature