sodium(6-((2R,3R)-3,5-dihydroxy-4-oxochroman-2-yl)-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl 4-nitrophenyl phosphate

ID: ALA1808146

Chembl Id: CHEMBL1808146

PubChem CID: 56683408

Max Phase: Preclinical

Molecular Formula: C31H25NNaO14P

Molecular Weight: 667.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C2Oc3cc([C@H]4Oc5cccc(O)c5C(=O)[C@@H]4O)ccc3OC2COP(=O)([O-])Oc2ccc([N+](=O)[O-])cc2)ccc1O.[Na+]

Standard InChI:  InChI=1S/C31H26NO14P.Na/c1-41-24-13-16(5-11-20(24)33)30-26(15-42-47(39,40)46-19-9-7-18(8-10-19)32(37)38)43-22-12-6-17(14-25(22)45-30)31-29(36)28(35)27-21(34)3-2-4-23(27)44-31;/h2-14,26,29-31,33-34,36H,15H2,1H3,(H,39,40);/q;+1/p-1/t26?,29-,30?,31+;/m0./s1

Standard InChI Key:  QPXXXXGQLYIIIS-IAUXZSGZSA-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: 667.52

Molecular Weight (Monoisotopic): 667.1091

AlogP: 4.77

#Rotatable Bonds: 9

Polar Surface Area: 213.58

Molecular Species: ACID

HBA: 13

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.36

CX Basic pKa: ┄

CX LogP: 4.79

CX LogD: 2.38

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.11

Np Likeness Score: 1.13

References

1. Zarrelli A, Sgambato A, Petito V, De Napoli L, Previtera L, Di Fabio G..  (2011)  New C-23 modified of silybin and 2,3-dehydrosilybin: synthesis and preliminary evaluation of antioxidant properties.,  21  (15): [PMID:21737270] [10.1016/j.bmcl.2011.06.049]

Source

Source(1):

• Scientific Literature