N-(6-amino-3-(thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)acetamide

ID: ALA4541892

Chembl Id: CHEMBL4541892

PubChem CID: 124108322

Max Phase: Preclinical

Molecular Formula: C16H16N4OS2

Molecular Weight: 344.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCC(N)C2

Standard InChI:  InChI=1S/C16H16N4OS2/c1-8(21)19-15-14(10-3-2-9(17)6-13(10)23-15)16-20-11-7-18-5-4-12(11)22-16/h4-5,7,9H,2-3,6,17H2,1H3,(H,19,21)

Standard InChI Key:  DURJOSHBLYXEEO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4541892

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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: 3.19

#Rotatable Bonds: 2

Polar Surface Area: 80.90

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.76

CX Basic pKa: 9.78

CX LogP: 1.89

CX LogD: -0.15

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.75

Np Likeness Score: -1.63

References

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

Source

Source(1):

• Patent Bioactivity Data