((((1,4,8,11-tetraazacyclotetradecane-1,4,8,11-tetrayl)tetrakis(methylene))tetrakis(benzene-3,1-diyl))tetrakis(1,1-difluoro-2-oxoethane-2,1-diyl))tetrakis(hydrogen phosphonate) Sodium

ID: ALA5279562

Max Phase: Preclinical

Molecular Formula: C46H48F8N4Na4O16P4

Molecular Weight: 1192.81

Names and Identifiers

Canonical SMILES:  O=C(c1cccc(CN2CCCN(Cc3cccc(C(=O)C(F)(F)P(=O)([O-])O)c3)CCN(Cc3cccc(C(=O)C(F)(F)P(=O)([O-])O)c3)CCCN(Cc3cccc(C(=O)C(F)(F)P(=O)([O-])O)c3)CC2)c1)C(F)(F)P(=O)([O-])O.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C46H52F8N4O16P4.4Na/c47-43(48,75(63,64)65)39(59)35-11-1-7-31(23-35)27-55-15-5-16-57(29-33-9-3-13-37(25-33)41(61)45(51,52)77(69,70)71)21-22-58(30-34-10-4-14-38(26-34)42(62)46(53,54)78(72,73)74)18-6-17-56(20-19-55)28-32-8-2-12-36(24-32)40(60)44(49,50)76(66,67)68;;;;/h1-4,7-14,23-26H,5-6,15-22,27-30H2,(H2,63,64,65)(H2,66,67,68)(H2,69,70,71)(H2,72,73,74);;;;/q;4*+1/p-4

Standard InChI Key:  OWLFJZCQFJOHDB-UHFFFAOYSA-J

Molfile:  

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M  CHG  8   1   1  26  -1  43  -1  58  -1  75  -1  80   1  81   1  82   1
M  END

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: 1192.81

Molecular Weight (Monoisotopic): 1192.2201

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Kerru N, Singh-Pillay A, Awolade P, Singh P..  (2018)  Current anti-diabetic agents and their molecular targets: A review.,  152  [PMID:29751237] [10.1016/j.ejmech.2018.04.061]

Source

Source(1):

• Scientific Literature