ID: ALA4291672

Max Phase: Preclinical

Molecular Formula: C77H102Cl6N12O15S3

Molecular Weight: 1744.65

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)N(C)CCCN(CCCN(C)C(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)C(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1

Standard InChI:  InChI=1S/C77H102Cl6N12O15S3/c1-90-48-66(63-42-57(78)45-72(81)69(63)51-90)54-11-6-14-60(39-54)111(99,100)87-20-30-108-36-33-105-27-17-84-75(96)93(4)23-9-25-95(77(98)86-19-29-107-35-38-110-32-22-89-113(103,104)62-16-8-13-56(41-62)68-50-92(3)53-71-65(68)44-59(80)47-74(71)83)26-10-24-94(5)76(97)85-18-28-106-34-37-109-31-21-88-112(101,102)61-15-7-12-55(40-61)67-49-91(2)52-70-64(67)43-58(79)46-73(70)82/h6-8,11-16,39-47,66-68,87-89H,9-10,17-38,48-53H2,1-5H3,(H,84,96)(H,85,97)(H,86,98)/t66-,67+,68-/m0/s1

Standard InChI Key:  LRGBKSUNUYVGHC-DOFIMEDASA-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: 1744.65

Molecular Weight (Monoisotopic): 1740.4881

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