polysulfonated derivative

ID: ALA2303818

PubChem CID: 71716618

Max Phase: Preclinical

Molecular Formula: C13H24O32S7

Molecular Weight: 916.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO[C@@H]1O[C@@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O

Standard InChI:  InChI=1S/C13H24O32S7/c1-35-12-10(44-51(29,30)31)8(42-49(23,24)25)6(4(38-12)2-36-46(14,15)16)40-13-11(45-52(32,33)34)9(43-50(26,27)28)7(41-48(20,21)22)5(39-13)3-37-47(17,18)19/h4-13H,2-3H2,1H3,(H,14,15,16)(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)/t4-,5-,6+,7-,8-,9-,10-,11-,12+,13-/m0/s1

Standard InChI Key:  ISENTZUNAVYMBX-VQDUSVNMSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2303818

   L-All2S3S4S6S(a1-4)a-L-Gul1Me2S3S6S

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: 916.77

Molecular Weight (Monoisotopic): 915.8296

AlogP: -5.95

#Rotatable Bonds: 19

Polar Surface Area: 482.12

Molecular Species: ACID

HBA: 25

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 32

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -3.29

CX Basic pKa: ┄

CX LogP: -18.19

CX LogD: -20.31

Aromatic Rings: ┄

Heavy Atoms: 52

QED Weighted: 0.06

Np Likeness Score: 0.80

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