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

ID: ALA4579624

Chembl Id: CHEMBL4579624

PubChem CID: 124120197

Max Phase: Preclinical

Molecular Formula: C19H22N4OS2

Molecular Weight: 386.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN1C(C)Cc2c(sc(NC(C)=O)c2-c2nc3cnccc3s2)C1C

Standard InChI:  InChI=1S/C19H22N4OS2/c1-5-23-10(2)8-13-16(18(21-12(4)24)26-17(13)11(23)3)19-22-14-9-20-7-6-15(14)25-19/h6-7,9-11H,5,8H2,1-4H3,(H,21,24)

Standard InChI Key:  QDKJFSUDOMZIPK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4579624

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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: 7.81

CX LogP: 3.41

CX LogD: 2.86

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -1.09

References

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

Source

Source(1):

• Patent Bioactivity Data