4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

ID: ALA242173

Chembl Id: CHEMBL242173

Cas Number: 316187-28-7

PubChem CID: 2872397

Max Phase: Preclinical

Molecular Formula: C19H16BrNO2

Molecular Weight: 370.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc2c(c1)C1C=CCC1C(c1cccc(Br)c1)N2

Standard InChI:  InChI=1S/C19H16BrNO2/c20-13-4-1-3-11(9-13)18-15-6-2-5-14(15)16-10-12(19(22)23)7-8-17(16)21-18/h1-5,7-10,14-15,18,21H,6H2,(H,22,23)

Standard InChI Key:  XPWBIFYCUFEFIV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA242173

   4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

Molecule Features

Natural Product: Yes

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: 370.25

Molecular Weight (Monoisotopic): 369.0364

AlogP: 4.97

#Rotatable Bonds: 2

Polar Surface Area: 49.33

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.68

CX Basic pKa: 1.59

CX LogP: 4.41

CX LogD: 1.76

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -0.49

References

1. Vidal D, Blobel J, Pérez Y, Thormann M, Pons M..  (2007)  Structure-based discovery of new small molecule inhibitors of low molecular weight protein tyrosine phosphatase.,  42  (8): [PMID:17367895] [10.1016/j.ejmech.2007.01.017]

Source

Source(1):

• Scientific Literature