tetrasodium [5-hydroxy-2-[3-[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-7-phosphonatooxy-chromen-8-yl]-4-methoxy-phenyl]-4-oxo-chromen-7-yl]phosphate

ID: ALA5203666

Chembl Id: CHEMBL5203666

PubChem CID: 142452009

Max Phase: Preclinical

Molecular Formula: C32H20Na4O16P2

Molecular Weight: 726.48

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(=O)c3c(O)cc(OP(=O)([O-])[O-])c(-c4cc(-c5cc(=O)c6c(O)cc(OP(=O)([O-])[O-])cc6o5)ccc4OC)c3o2)cc1.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C32H24O16P2.4Na/c1-43-17-6-3-15(4-7-17)25-13-22(35)31-23(36)14-28(48-50(40,41)42)29(32(31)46-25)19-9-16(5-8-24(19)44-2)26-12-21(34)30-20(33)10-18(11-27(30)45-26)47-49(37,38)39;;;;/h3-14,33,36H,1-2H3,(H2,37,38,39)(H2,40,41,42);;;;/q;4*+1/p-4

Standard InChI Key:  FCASCSIEWWUOFG-UHFFFAOYSA-J

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

Calculated Properties

Molecular Weight: 726.48

Molecular Weight (Monoisotopic): 726.0540

AlogP: 5.27

#Rotatable Bonds: 9

Polar Surface Area: 252.86

Molecular Species: ACID

HBA: 12

HBD: 6

#RO5 Violations: 4

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 1.45

CX Basic pKa: ┄

CX LogP: 4.07

CX LogD: -3.19

Aromatic Rings: 6

Heavy Atoms: 50

QED Weighted: 0.10

Np Likeness Score: 0.92

References

1. Letribot B, Nascimento M, Cerrato G, Darrigrand R, Salgues V, Renko D, Pruvost A, Alami M, Messaoudi S, Apcher S..  (2022)  Biological Investigation of a Water-Soluble Isoginkgetin-Phosphate Analogue, Targeting the Spliceosome with In Vivo Antitumor Activity.,  65  (6.0): [PMID:35235336] [10.1021/acs.jmedchem.1c01654]

Source

Source(1):

• Scientific Literature