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

ID: ALA4579103

Chembl Id: CHEMBL4579103

PubChem CID: 124108291

Max Phase: Preclinical

Molecular Formula: C17H18N4OS2

Molecular Weight: 358.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)C[C@@H](C)N[C@@H]2C

Standard InChI:  InChI=1S/C17H18N4OS2/c1-8-6-11-14(17-21-12-7-18-5-4-13(12)23-17)16(20-10(3)22)24-15(11)9(2)19-8/h4-5,7-9,19H,6H2,1-3H3,(H,20,22)/t8-,9-/m1/s1

Standard InChI Key:  LEAHJAIHLLRHKK-RKDXNWHRSA-N

Alternative Forms

1. Parent:

   

   ALA4579103

   ---

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: 358.49

Molecular Weight (Monoisotopic): 358.0922

AlogP: 3.97

#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: 2.55

CX LogD: 1.46

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -0.79

References

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

Source

Source(1):

• Patent Bioactivity Data