SID17387527

ID: ALA1400510

Chembl Id: CHEMBL1400510

Cas Number: 5157-10-8

PubChem CID: 750290

Max Phase: Preclinical

Molecular Formula: C12H10N2

Molecular Weight: 182.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=Nc2cccc3cccc(c23)N1

Standard InChI:  InChI=1S/C12H10N2/c1-8-13-10-6-2-4-9-5-3-7-11(14-8)12(9)10/h2-7H,1H3,(H,13,14)

Standard InChI Key:  HJXMORWPPSSVMF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1400510

   2-methyl-1H-perimidine

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: 182.23

Molecular Weight (Monoisotopic): 182.0844

AlogP: 3.32

#Rotatable Bonds: ┄

Polar Surface Area: 24.39

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.48

CX LogP: 2.29

CX LogD: 2.24

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.66

Np Likeness Score: -0.32

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays