SID505835

ID: ALA2374720

Chembl Id: CHEMBL2374720

PubChem CID: 90662343

Max Phase: Preclinical

Molecular Formula: C18H18N2

Molecular Weight: 262.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1N=C2c3ccccc3CC[C@H]2[C@H]1c1ccccc1

Standard InChI:  InChI=1S/C18H18N2/c1-20-18(14-8-3-2-4-9-14)16-12-11-13-7-5-6-10-15(13)17(16)19-20/h2-10,16,18H,11-12H2,1H3/t16-,18-/m1/s1

Standard InChI Key:  FXWIAQVCWJJHKP-SJLPKXTDSA-N

Alternative Forms

1. Parent:

   

   ALA2374720

   (3S,3aS)-2-methyl-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazole

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: 262.36

Molecular Weight (Monoisotopic): 262.1470

AlogP: 3.64

#Rotatable Bonds: 1

Polar Surface Area: 15.60

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.84

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -0.17

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays