3-(benzo[d]thiazol-2-yl)-2-(3-(sec-butylamino)propanamido)-6-isopropyl-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium

ID: ALA4592852

Chembl Id: CHEMBL4592852

PubChem CID: 134587510

Max Phase: Preclinical

Molecular Formula: C25H35N4OS2+

Molecular Weight: 471.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CC[N+](C)(C(C)C)C2

Standard InChI:  InChI=1S/C25H34N4OS2/c1-6-17(4)26-13-11-22(30)28-25-23(24-27-19-9-7-8-10-20(19)31-24)18-12-14-29(5,16(2)3)15-21(18)32-25/h7-10,16-17,26H,6,11-15H2,1-5H3/p+1

Standard InChI Key:  YUJQPTMYSRETHW-UHFFFAOYSA-O

Alternative Forms

1. Parent:

   

   ALA4592852

   ---

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: 471.72

Molecular Weight (Monoisotopic): 471.2247

AlogP: 5.65

#Rotatable Bonds: 8

Polar Surface Area: 54.02

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.59

CX Basic pKa: 9.81

CX LogP: 2.03

CX LogD: -1.36

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -1.45

References

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

Source

Source(1):

• Patent Bioactivity Data