polysulfonated derivative

ID: ALA2303821

PubChem CID: 71718471

Max Phase: Preclinical

Molecular Formula: C19H34N2O21S4

Molecular Weight: 754.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO[C@H]1O[C@@H](COCC(=O)N(CCOS(=O)(=O)O)CC(=O)NC2CCCCC2)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O

Standard InChI:  InChI=1S/C19H34N2O21S4/c1-36-19-18(42-46(33,34)35)17(41-45(30,31)32)16(40-44(27,28)29)13(39-19)10-37-11-15(23)21(7-8-38-43(24,25)26)9-14(22)20-12-5-3-2-4-6-12/h12-13,16-19H,2-11H2,1H3,(H,20,22)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)/t13-,16+,17-,18+,19-/m0/s1

Standard InChI Key:  GIDYRSJHQIHNQE-OPWSAZDFSA-N

Molfile:  

     RDKit          2D

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  8  2  1  0
  9 10  1  0
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  2 12  1  1
  3 13  1  6
 14 29  1  0
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 32 15  2  0
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 34 38  1  0
  8 35  1  6
 36 37  1  0
 10 37  1  1
 38 16  1  0
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  9  8  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2303821

   2-[[2-(cyclohexylamino)-2-oxoethyl]-[2-[[(2S,3R,4S,5R,6S)-6-methoxy-3,4,5-trisulfooxyoxan-2-yl]methoxy]acetyl]amino]ethyl hydrogen sulfate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 754.74

Molecular Weight (Monoisotopic): 754.0537

AlogP: -2.96

#Rotatable Bonds: 18

Polar Surface Area: 331.50

Molecular Species: ACID

HBA: 17

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 23

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -2.83

CX Basic pKa: ┄

CX LogP: -10.09

CX LogD: -11.81

Aromatic Rings: ┄

Heavy Atoms: 46

QED Weighted: 0.09

Np Likeness Score: 0.08

References

1. Bytheway I, Cochran S..  (2004)  Validation of molecular docking calculations involving FGF-1 and FGF-2.,  47  (7): [PMID:15027859] [10.1021/jm030447t]

Source

Source(1):

• Scientific Literature