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

ID: ALA4542519

Chembl Id: CHEMBL4542519

PubChem CID: 124108314

Max Phase: Preclinical

Molecular Formula: C18H20N4OS2

Molecular Weight: 372.52

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H20N4OS2/c1-10(2)22-7-5-12-15(9-22)25-17(20-11(3)23)16(12)18-21-13-8-19-6-4-14(13)24-18/h4,6,8,10H,5,7,9H2,1-3H3,(H,20,23)

Standard InChI Key:  XGJZBEJKTUSFEQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4542519

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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: 372.52

Molecular Weight (Monoisotopic): 372.1079

AlogP: 4.14

#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: 7.57

CX LogP: 2.99

CX LogD: 2.60

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: -2.07

References

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

Source

Source(1):

• Patent Bioactivity Data