ID: ALA4294068

Max Phase: Preclinical

Molecular Formula: C76H101Cl6N13O15S3

Molecular Weight: 1745.64

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C76H101Cl6N13O15S3/c1-93-46-64(61-40-55(77)43-70(80)67(61)49-93)52-7-4-10-58(37-52)111(99,100)90-22-28-108-34-31-105-25-19-87-73(96)84-16-13-76(83,14-17-85-74(97)88-20-26-106-32-35-109-29-23-91-112(101,102)59-11-5-8-53(38-59)65-47-94(2)50-68-62(65)41-56(78)44-71(68)81)15-18-86-75(98)89-21-27-107-33-36-110-30-24-92-113(103,104)60-12-6-9-54(39-60)66-48-95(3)51-69-63(66)42-57(79)45-72(69)82/h4-12,37-45,64-66,90-92H,13-36,46-51,83H2,1-3H3,(H2,84,87,96)(H2,85,88,97)(H2,86,89,98)/t64-,65-,66-/m0/s1

Standard InChI Key:  NLJAYLBXLNJJFE-MHKGRQNNSA-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: 1745.64

Molecular Weight (Monoisotopic): 1741.4833

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