SID85146485

ID: ALA1406616

Chembl Id: CHEMBL1406616

PubChem CID: 44142346

Max Phase: Preclinical

Molecular Formula: C15H15ClN2O2

Molecular Weight: 290.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)NC(c1cc(Cl)c2cccnc2c1O)C1CC1

Standard InChI:  InChI=1S/C15H15ClN2O2/c1-8(19)18-13(9-4-5-9)11-7-12(16)10-3-2-6-17-14(10)15(11)20/h2-3,6-7,9,13,20H,4-5H2,1H3,(H,18,19)

Standard InChI Key:  MWBPUFDYIDUJIE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1406616

   N-[(5-chloro-8-hydroxy-7-quinolinyl)-cyclopropylmethyl]acetamide

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: 290.75

Molecular Weight (Monoisotopic): 290.0822

AlogP: 3.18

#Rotatable Bonds: 3

Polar Surface Area: 62.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.07

CX Basic pKa: 3.65

CX LogP: 2.22

CX LogD: 2.13

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.91

Np Likeness Score: -0.83

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Kenyon V, Rai G, Jadhav A, Schultz L, Armstrong M, Jameson JB, Perry S, Joshi N, Bougie JM, Leister W, Taylor-Fishwick DA, Nadler JL, Holinstat M, Simeonov A, Maloney DJ, Holman TR..  (2011)  Discovery of potent and selective inhibitors of human platelet-type 12- lipoxygenase.,  54  (15): [PMID:21739938] [10.1021/jm2005089]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays