N,N-bis(7-(5-(dimethylamino)naphthalene-1-sulfonamido)heptyl)-9-((2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl)nonanamide

ID: ALA2333306

PubChem CID: 71720661

Max Phase: Preclinical

Molecular Formula: C53H82N6O9S2

Molecular Weight: 1011.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCN(CCCCCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)C(=O)CCCCCCCCN3C[C@H](O)[C@@H](O)[C@@H](O)[C@H]3CO)cccc12

Standard InChI:  InChI=1S/C53H82N6O9S2/c1-56(2)45-29-21-27-43-41(45)25-23-31-49(43)69(65,66)54-34-16-10-7-13-18-36-58(51(62)33-15-9-5-6-12-20-38-59-39-48(61)53(64)52(63)47(59)40-60)37-19-14-8-11-17-35-55-70(67,68)50-32-24-26-42-44(50)28-22-30-46(42)57(3)4/h21-32,47-48,52-55,60-61,63-64H,5-20,33-40H2,1-4H3/t47-,48+,52+,53-/m1/s1

Standard InChI Key:  XCZJGGUJBCCRAX-MZWWHIEOSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2333306

   N,N-bis[7-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]heptyl]-9-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonanamide

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

Calculated Properties

Molecular Weight: 1011.41

Molecular Weight (Monoisotopic): 1010.5585

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#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

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Np Likeness Score: ┄

References

1. Boyd RE, Lee G, Rybczynski P, Benjamin ER, Khanna R, Wustman BA, Valenzano KJ..  (2013)  Pharmacological chaperones as therapeutics for lysosomal storage diseases.,  56  (7): [PMID:23363020] [10.1021/jm301557k]

Source

Source(1):

• Scientific Literature