ID: ALA423337

Max Phase: Phase

Molecular Formula: C47H48ClN3Na2O7S2

Molecular Weight: 832.06

Molecule Type: Small molecule

Representations

Synonyms (8): Brilliant blue fcf | E133 | CI-(1975)NO.42900 | E-133 | FOOD BLUE 2 | INS NO.133 | INS-133 | JAPAN BLUE 1
Synonyms from Alternative Forms(8):

Canonical SMILES:  CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)cc2)cc1.[Cl-].[Na+].[Na+]

Standard InChI:  InChI=1S/C47H49N3O7S2.ClH.2Na/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56;;;/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56);1H;;/q;;2*+1/p-2

Standard InChI Key:  KAUVZDZPYWCIIV-UHFFFAOYSA-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: 832.06

Molecular Weight (Monoisotopic): 831.3012

AlogP: 9.31

#Rotatable Bonds: 15

Polar Surface Area: 139.08

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -2.26

CX Basic pKa: 3.73

CX LogP: 5.64

CX LogD: 5.86

Aromatic Rings: 5

Heavy Atoms: 59

QED Weighted: 0.08

Np Likeness Score: -0.69

References

1. Jacobson KA, Jarvis MF, Williams M..  (2002)  Purine and pyrimidine (P2) receptors as drug targets.,  45  (19): [PMID:12213051] [10.1021/jm020046y]

2. Battilocchio C, Guetzoyan L, Cervetto C, Di Cesare Mannelli L, Frattaroli D, Baxendale IR, Maura G, Rossi A, Sautebin L, Biava M, Ghelardini C, Marcoli M, Ley SV..  (2013)  Flow Synthesis and Biological Studies of an Analgesic Adamantane Derivative That Inhibits P2X7-Evoked Glutamate Release.,  4  (8): [PMID:24900736] [10.1021/ml400079h]

3. Unpublished dataset, 

Source

Source(2):

• Scientific Literature
• Clinical Candidates