3-(2-methoxyethylamino)-N-(3-(6-(3-(N-methylsulfamoyl)phenyl)benzo[d]thiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)propanamide

ID: ALA4513508

PubChem CID: 155538935

Max Phase: Preclinical

Molecular Formula: C27H31N5O4S3

Molecular Weight: 585.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNS(=O)(=O)c1cccc(-c2ccc3nc(-c4c(NC(=O)CCNCCOC)sc5c4CCNC5)sc3c2)c1

Standard InChI:  InChI=1S/C27H31N5O4S3/c1-28-39(34,35)19-5-3-4-17(14-19)18-6-7-21-22(15-18)37-26(31-21)25-20-8-10-30-16-23(20)38-27(25)32-24(33)9-11-29-12-13-36-2/h3-7,14-15,28-30H,8-13,16H2,1-2H3,(H,32,33)

Standard InChI Key:  RSXXSVHWLFJKLE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4513508

   ---

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: 585.78

Molecular Weight (Monoisotopic): 585.1538

AlogP: 3.81

#Rotatable Bonds: 11

Polar Surface Area: 121.45

Molecular Species: BASE

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.00

CX Basic pKa: 9.09

CX LogP: 2.84

CX LogD: 0.51

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.20

Np Likeness Score: -1.91

References

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

Source

Source(1):

• Patent Bioactivity Data