sodium-4-((4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)pyridin-2-yl)diazenyl)benzene-1,3-disulfonate

ID: ALA1256743

Chembl Id: CHEMBL1256743

Max Phase: Preclinical

Molecular Formula: C14H10N3Na4O12PS2

Molecular Weight: 511.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(/N=N/c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c1O.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C14H14N3O12PS2.4Na/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28;;;;/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28);;;;/q;4*+1/p-4/b17-16+;;;;

Standard InChI Key:  KURWUCJJNVPCHT-PGXCWKBOSA-J

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: 511.38

Molecular Weight (Monoisotopic): 510.9757

AlogP: 1.43

#Rotatable Bonds: 8

Polar Surface Area: 250.41

Molecular Species: ACID

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -3.33

CX Basic pKa: ┄

CX LogP: -3.28

CX LogD: -7.35

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.15

Np Likeness Score: -0.13

References

1. Diamandis P, Wildenhain J, Clarke ID, Sacher AG, Graham J, Bellows DS, Ling EK, Ward RJ, Jamieson LG, Tyers M, Dirks PB..  (2007)  Chemical genetics reveals a complex functional ground state of neural stem cells.,  3  (5): [PMID:17417631] [10.1038/nchembio873]

2. PubChem BioAssay data set, 

3. Conroy S, Kindon N, Kellam B, Stocks MJ..  (2016)  Drug-like Antagonists of P2Y Receptors-From Lead Identification to Drug Development.,  59  (22): [PMID:27413802] [10.1021/acs.jmedchem.5b01972]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays