SID49826505

ID: ALA1354085

Chembl Id: CHEMBL1354085

PubChem CID: 24819366

Max Phase: Preclinical

Molecular Formula: C23H26N4O3

Molecular Weight: 406.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)c(OC)n1

Standard InChI:  InChI=1S/C23H26N4O3/c1-14-7-5-9-19(15(14)2)27-20-10-6-8-18(17(20)13-24-27)25-22(28)16-11-12-21(29-3)26-23(16)30-4/h5,7,9,11-13,18H,6,8,10H2,1-4H3,(H,25,28)

Standard InChI Key:  LNDRXVFMZLWFCX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1354085

   N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,6-dimethoxynicotinamide

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: 406.49

Molecular Weight (Monoisotopic): 406.2005

AlogP: 3.71

#Rotatable Bonds: 5

Polar Surface Area: 78.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.56

CX Basic pKa: 1.91

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.70

Np Likeness Score: -1.65

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays