SID93576976

ID: ALA1715210

Chembl Id: CHEMBL1715210

PubChem CID: 263058

Max Phase: Preclinical

Molecular Formula: C16H19NO8S2

Molecular Weight: 417.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12

Standard InChI:  InChI=1S/C16H19NO8S2/c1-2-3-4-5-15(19)17-13-8-11(26(20,21)22)6-10-7-12(27(23,24)25)9-14(18)16(10)13/h6-9,18H,2-5H2,1H3,(H,17,19)(H,20,21,22)(H,23,24,25)

Standard InChI Key:  BFQOMASDHSHRAN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1715210

   4-(Hexanoylamino)-5-hydroxynaphthalene-2,7-disulfonic acid

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: 417.46

Molecular Weight (Monoisotopic): 417.0552

AlogP: 2.56

#Rotatable Bonds: 7

Polar Surface Area: 158.07

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -2.66

CX Basic pKa: ┄

CX LogP: -1.78

CX LogD: -2.52

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.40

Np Likeness Score: -0.25

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays