ID: ALA4292674

Max Phase: Preclinical

Molecular Formula: C85H116Cl6N12O17S3

Molecular Weight: 1886.85

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccc(S(=O)(=O)NCCOCCOCCNCCCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(=O)N3CCN(CCOCCO)CC3)cc2)C1

Standard InChI:  InChI=1S/C85H116Cl6N12O17S3/c1-99-55-73(70-49-64(86)52-79(89)76(70)58-99)61-11-13-67(14-12-61)121(108,109)95-24-36-117-44-41-114-33-21-92-20-6-17-85(98-84(107)103-29-27-102(28-30-103)31-39-120-40-32-104,18-15-82(105)93-22-34-115-42-45-118-37-25-96-122(110,111)68-9-4-7-62(47-68)74-56-100(2)59-77-71(74)50-65(87)53-80(77)90)19-16-83(106)94-23-35-116-43-46-119-38-26-97-123(112,113)69-10-5-8-63(48-69)75-57-101(3)60-78-72(75)51-66(88)54-81(78)91/h4-5,7-14,47-54,73-75,92,95-97,104H,6,15-46,55-60H2,1-3H3,(H,93,105)(H,94,106)(H,98,107)/t73-,74-,75-/m0/s1

Standard InChI Key:  PIMFJSGXDRFBAT-UCBZISERSA-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: 1886.85

Molecular Weight (Monoisotopic): 1882.5875

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