3-(sec-butylamino)-N-(3-(thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)propanamide

ID: ALA4565551

Chembl Id: CHEMBL4565551

PubChem CID: 124108404

Max Phase: Preclinical

Molecular Formula: C20H25N5OS2

Molecular Weight: 415.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2

Standard InChI:  InChI=1S/C20H25N5OS2/c1-3-12(2)23-9-6-17(26)25-20-18(13-4-7-22-11-16(13)28-20)19-24-14-10-21-8-5-15(14)27-19/h5,8,10,12,22-23H,3-4,6-7,9,11H2,1-2H3,(H,25,26)

Standard InChI Key:  ZBRPBUKYJOIFCH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4565551

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2. Alternative Forms:

   

   ALA4565551

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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: 415.59

Molecular Weight (Monoisotopic): 415.1501

AlogP: 3.78

#Rotatable Bonds: 7

Polar Surface Area: 78.94

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.62

CX Basic pKa: 9.83

CX LogP: 2.47

CX LogD: -0.66

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -1.92

References

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

Source

Source(1):

• Patent Bioactivity Data