ID: ALA3902600

Max Phase: Preclinical

Molecular Formula: C83H108Cl6N10O19S3

Molecular Weight: 1858.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCN(C)C(=O)CCC(CCC(=O)N(C)CCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)N(C)CCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(=O)COCC(=O)O)c2)C1

Standard InChI:  InChI=1S/C83H108Cl6N10O19S3/c1-94-49-69(66-43-60(84)46-75(87)72(66)52-94)57-10-7-13-63(40-57)119(106,107)90-22-28-112-34-37-115-31-25-97(4)79(101)16-19-83(93-78(100)55-118-56-82(104)105,20-17-80(102)98(5)26-32-116-38-35-113-29-23-91-120(108,109)64-14-8-11-58(41-64)70-50-95(2)53-73-67(70)44-61(85)47-76(73)88)21-18-81(103)99(6)27-33-117-39-36-114-30-24-92-121(110,111)65-15-9-12-59(42-65)71-51-96(3)54-74-68(71)45-62(86)48-77(74)89/h7-15,40-48,69-71,90-92H,16-39,49-56H2,1-6H3,(H,93,100)(H,104,105)/t69-,70-,71-/m0/s1

Standard InChI Key:  ZWUSCZSOEKCDDO-ZVXTYOKUSA-N

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: 1858.75

Molecular Weight (Monoisotopic): 1854.5086

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.  (2014)  NHE3-binding compounds and methods for inhibiting phosphate transport, 

2.  (2016)  Nhe3-binding compounds and methods for inhibiting phosphate transport, 

Source

Source(1):

• Patent Bioactivity Data