SID56432189

ID: ALA1700355

Chembl Id: CHEMBL1700355

PubChem CID: 755456

Max Phase: Preclinical

Molecular Formula: C12H11N3O

Molecular Weight: 213.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cc2[nH]c3c(c2c2nonc12)CCCC3

Standard InChI:  InChI=1S/C12H11N3O/c1-2-4-8-7(3-1)11-9(13-8)5-6-10-12(11)15-16-14-10/h5-6,13H,1-4H2

Standard InChI Key:  RRVHUDPMBZLKCO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1700355

   7,8,9,10-tetrahydro-3H-[1,2,5]oxadiazolo[3,4-c]carbazole

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: 213.24

Molecular Weight (Monoisotopic): 213.0902

AlogP: 2.58

#Rotatable Bonds: 0

Polar Surface Area: 54.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.64

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.62

Np Likeness Score: -1.16

References

1. PubChem BioAssay data set, 

2. Piala AT, Akella R, Potts MB, Dudics-Giagnocavo SA, He H, Wei S, White MA, Posner BA, Goldsmith EJ..  (2016)  Discovery of novel TAOK2 inhibitor scaffolds from high-throughput screening.,  26  (16): [PMID:27426302] [10.1016/j.bmcl.2016.07.016]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays