ID: ALA4293704

Max Phase: Preclinical

Molecular Formula: C78H102Cl6N12O16S3

Molecular Weight: 1772.66

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)C(CCNC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1)(CCNC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1)CCNC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1

Standard InChI:  InChI=1S/C78H102Cl6N12O16S3/c1-53(97)78(14-17-85-75(98)88-20-26-107-32-35-110-29-23-91-113(101,102)60-11-5-8-54(38-60)66-47-94(2)50-69-63(66)41-57(79)44-72(69)82,15-18-86-76(99)89-21-27-108-33-36-111-30-24-92-114(103,104)61-12-6-9-55(39-61)67-48-95(3)51-70-64(67)42-58(80)45-73(70)83)16-19-87-77(100)90-22-28-109-34-37-112-31-25-93-115(105,106)62-13-7-10-56(40-62)68-49-96(4)52-71-65(68)43-59(81)46-74(71)84/h5-13,38-46,66-68,91-93H,14-37,47-52H2,1-4H3,(H2,85,88,98)(H2,86,89,99)(H2,87,90,100)/t66-,67-,68-/m0/s1

Standard InChI Key:  URAPCXOBTVOBRK-NLXGDKCYSA-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: 1772.66

Molecular Weight (Monoisotopic): 1768.4830

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