ID: ALA2386596

Max Phase: Preclinical

Molecular Formula: C20H8N2Na2O8

Molecular Weight: 406.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C([O-])c1cc(=O)c2cc(/N=N/c3ccc4oc(C(=O)[O-])cc(=O)c4c3)ccc2o1.[Na+].[Na+]

Standard InChI:  InChI=1S/C20H10N2O8.2Na/c23-13-7-17(19(25)26)29-15-3-1-9(5-11(13)15)21-22-10-2-4-16-12(6-10)14(24)8-18(30-16)20(27)28;;/h1-8H,(H,25,26)(H,27,28);;/q;2*+1/p-2/b22-21+;;

Standard InChI Key:  GGYDHBICMBNENG-ZPZFBZIMSA-L

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

Properties

Molecular Weight: 406.31

Molecular Weight (Monoisotopic): 406.0437

AlogP: 3.71

#Rotatable Bonds: 4

Polar Surface Area: 159.74

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.21

CX Basic pKa:

CX LogP: 2.53

CX LogD: -4.03

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -0.09

References

1. Velema WA, van der Toorn M, Szymanski W, Feringa BL..  (2013)  Design, synthesis, and inhibitory activity of potent, photoswitchable mast cell activation inhibitors.,  56  (11): [PMID:23617679] [10.1021/jm400115k]

2. Velema WA, van der Toorn M, Szymanski W, Feringa BL..  (2013)  Design, synthesis, and inhibitory activity of potent, photoswitchable mast cell activation inhibitors.,  56  (11): [PMID:23617679] [10.1021/jm400115k]

Source

Source(1):

• Scientific Literature