SID7968138

ID: ALA1342384

Chembl Id: CHEMBL1342384

PubChem CID: 5309243

Max Phase: Preclinical

Molecular Formula: C17H22N4O

Molecular Weight: 298.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(NC(=O)Cn2cc3c(n2)CCCC3)cc1

Standard InChI:  InChI=1S/C17H22N4O/c1-20(2)15-9-7-14(8-10-15)18-17(22)12-21-11-13-5-3-4-6-16(13)19-21/h7-11H,3-6,12H2,1-2H3,(H,18,22)

Standard InChI Key:  BRRCHWQDGDENCF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1342384

   N-[4-(dimethylamino)phenyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)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: 298.39

Molecular Weight (Monoisotopic): 298.1794

AlogP: 2.47

#Rotatable Bonds: 4

Polar Surface Area: 50.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.61

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.94

Np Likeness Score: -2.02

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays