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

ID: ALA4578047

Chembl Id: CHEMBL4578047

PubChem CID: 124120202

Max Phase: Preclinical

Molecular Formula: C21H25N5O2S2

Molecular Weight: 443.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCN(CCN1CCOCC1)C2

Standard InChI:  InChI=1S/C21H25N5O2S2/c1-14(27)23-20-19(21-24-16-12-22-4-2-17(16)29-21)15-3-5-26(13-18(15)30-20)7-6-25-8-10-28-11-9-25/h2,4,12H,3,5-11,13H2,1H3,(H,23,27)

Standard InChI Key:  KNMVWDKZRAGQGT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4578047

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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: 443.60

Molecular Weight (Monoisotopic): 443.1450

AlogP: 3.07

#Rotatable Bonds: 5

Polar Surface Area: 70.59

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.57

CX Basic pKa: 7.16

CX LogP: 2.02

CX LogD: 1.82

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -2.05

References

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

Source

Source(1):

• Patent Bioactivity Data