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

ID: ALA4514024

PubChem CID: 124117931

Max Phase: Preclinical

Molecular Formula: C26H28N4OS2

Molecular Weight: 476.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)N1CCc2c(sc(NC(=O)CCNc3ccccc3)c2-c2nc3ccccc3s2)C1

Standard InChI:  InChI=1S/C26H28N4OS2/c1-17(2)30-15-13-19-22(16-30)33-26(24(19)25-28-20-10-6-7-11-21(20)32-25)29-23(31)12-14-27-18-8-4-3-5-9-18/h3-11,17,27H,12-16H2,1-2H3,(H,29,31)

Standard InChI Key:  KISDLSQOBMVXHF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4514024

   ---

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: 476.67

Molecular Weight (Monoisotopic): 476.1705

AlogP: 6.23

#Rotatable Bonds: 7

Polar Surface Area: 57.26

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.48

CX Basic pKa: 7.52

CX LogP: 5.59

CX LogD: 5.23

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -2.06

References

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

Source

Source(1):

• Patent Bioactivity Data