N-methyl-aloisine A

ID: ALA560452

Chembl Id: CHEMBL560452

PubChem CID: 135965879

Max Phase: Preclinical

Molecular Formula: C17H19N3O

Molecular Weight: 281.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1c(-c2ccc(O)cc2)n(C)c2nccnc12

Standard InChI:  InChI=1S/C17H19N3O/c1-3-4-5-14-15-17(19-11-10-18-15)20(2)16(14)12-6-8-13(21)9-7-12/h6-11,21H,3-5H2,1-2H3

Standard InChI Key:  FWKQRXNJOJJWHB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA560452

   N-METHYL-ALOISINE A

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: 281.36

Molecular Weight (Monoisotopic): 281.1528

AlogP: 3.68

#Rotatable Bonds: 4

Polar Surface Area: 50.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.00

CX Basic pKa: 1.41

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -0.17

References

1. Corbel C, Haddoub R, Guiffant D, Lozach O, Gueyrard D, Lemoine J, Ratin M, Meijer L, Bach S, Goekjian P..  (2009)  Identification of potential cellular targets of aloisine A by affinity chromatography.,  17  (15): [PMID:19596197] [10.1016/j.bmc.2009.06.024]

Source

Source(1):

• Scientific Literature