ID: ALA4282462

Max Phase: Preclinical

Molecular Formula: C79H100Cl6N10O18S3

Molecular Weight: 1786.64

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C79H100Cl6N10O18S3/c1-93-47-65(62-40-56(80)43-71(83)68(62)50-93)53-7-4-10-59(37-53)114(102,103)89-22-28-111-34-31-108-25-19-86-74(96)15-17-79(92-76(98)13-14-78(100)101,46-77(99)88-21-27-110-33-36-113-30-24-91-116(106,107)61-12-6-9-55(39-61)67-49-95(3)52-70-64(67)42-58(82)45-73(70)85)18-16-75(97)87-20-26-109-32-35-112-29-23-90-115(104,105)60-11-5-8-54(38-60)66-48-94(2)51-69-63(66)41-57(81)44-72(69)84/h4-12,37-45,65-67,89-91H,13-36,46-52H2,1-3H3,(H,86,96)(H,87,97)(H,88,99)(H,92,98)(H,100,101)/t65-,66-,67-/m0/s1

Standard InChI Key:  XBKAEYJNKRIMLA-HAVWHVHFSA-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: 1786.64

Molecular Weight (Monoisotopic): 1782.4510

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