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

ID: ALA4543899

Chembl Id: CHEMBL4543899

PubChem CID: 124120209

Max Phase: Preclinical

Molecular Formula: C19H22N4OS2

Molecular Weight: 386.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)C(C)CN(C(C)C)C2

Standard InChI:  InChI=1S/C19H22N4OS2/c1-10(2)23-8-11(3)16-15(9-23)26-18(21-12(4)24)17(16)19-22-13-7-20-6-5-14(13)25-19/h5-7,10-11H,8-9H2,1-4H3,(H,21,24)

Standard InChI Key:  NELDMGQUSGZZIN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4543899

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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: 386.55

Molecular Weight (Monoisotopic): 386.1235

AlogP: 4.71

#Rotatable Bonds: 3

Polar Surface Area: 58.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.57

CX Basic pKa: 7.86

CX LogP: 3.36

CX LogD: 2.76

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -1.54

References

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

Source

Source(1):

• Patent Bioactivity Data