ID: ALA4286257

Max Phase: Preclinical

Molecular Formula: C78H102Cl6N10O15S3

Molecular Weight: 1728.65

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccc(S(=O)(=O)N(C)CCOCCOCCNC(=O)CCN(CCC(=O)NCCOCCOCCN(C)S(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCC(=O)NCCOCCOCCN(C)S(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)cc2)C1

Standard InChI:  InChI=1S/C78H102Cl6N10O15S3/c1-88-49-67(64-43-58(79)46-73(82)70(64)52-88)55-13-15-61(16-14-55)110(98,99)91(4)26-32-107-38-35-104-29-20-85-76(95)17-23-94(24-18-77(96)86-21-30-105-36-39-108-33-27-92(5)111(100,101)62-11-7-9-56(41-62)68-50-89(2)53-71-65(68)44-59(80)47-74(71)83)25-19-78(97)87-22-31-106-37-40-109-34-28-93(6)112(102,103)63-12-8-10-57(42-63)69-51-90(3)54-72-66(69)45-60(81)48-75(72)84/h7-16,41-48,67-69H,17-40,49-54H2,1-6H3,(H,85,95)(H,86,96)(H,87,97)/t67-,68-,69-/m0/s1

Standard InChI Key:  NHIHNJILORGUAU-AZOUZOSFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1728.65

Molecular Weight (Monoisotopic): 1724.4819

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.  (2016)  Nhe3-binding compounds and methods for inhibiting phosphate transport, 

Source

Source(1):

• Patent Bioactivity Data