N-(4-methyl-3-(thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)acetamide

ID: ALA4540079

Chembl Id: CHEMBL4540079

PubChem CID: 124108311

Max Phase: Preclinical

Molecular Formula: C16H16N4OS2

Molecular Weight: 344.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)C(C)CNC2

Standard InChI:  InChI=1S/C16H16N4OS2/c1-8-5-18-7-12-13(8)14(15(23-12)19-9(2)21)16-20-10-6-17-4-3-11(10)22-16/h3-4,6,8,18H,5,7H2,1-2H3,(H,19,21)

Standard InChI Key:  ORUNCHMXUITGIM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4540079

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 344.47

Molecular Weight (Monoisotopic): 344.0766

AlogP: 3.58

#Rotatable Bonds: 2

Polar Surface Area: 66.91

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.57

CX Basic pKa: 8.58

CX LogP: 2.09

CX LogD: 0.99

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.75

Np Likeness Score: -1.37

References

1.  (2018)  Compounds for the modulation of myc activity, 

Source

Source(1):

• Patent Bioactivity Data