SID24789806

ID: ALA1461928

Chembl Id: CHEMBL1461928

PubChem CID: 3120384

Max Phase: Preclinical

Molecular Formula: C25H20ClN3O6S

Molecular Weight: 525.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc2c1NC(c1cccc([N+](=O)[O-])c1)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21

Standard InChI:  InChI=1S/C25H20ClN3O6S/c26-22-20(36-19-10-2-1-9-18(19)29(34)35)12-17-21(22)15-7-4-8-16(25(30)31)24(15)27-23(17)13-5-3-6-14(11-13)28(32)33/h1-11,17,20-23,27H,12H2,(H,30,31)

Standard InChI Key:  HLLGIHOHYYUOEV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1461928

   1-chloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic 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: 525.97

Molecular Weight (Monoisotopic): 525.0761

AlogP: 6.24

#Rotatable Bonds: 6

Polar Surface Area: 135.61

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.56

CX Basic pKa: 0.41

CX LogP: 6.34

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: -0.64

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Hou X,Sun JP,Ge L,Liang X,Li K,Zhang Y,Fang H.  (2020)  Inhibition of striatal-enriched protein tyrosine phosphatase by targeting computationally revealed cryptic pockets.,  190  [PMID:32078861] [10.1016/j.ejmech.2020.112131]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays