N-(3-(5-(benzo[d][1,3]dioxol-5-yl)benzo[d]thiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2-methoxyethylamino)propanamide

ID: ALA4514502

PubChem CID: 155539257

Max Phase: Preclinical

Molecular Formula: C27H28N4O4S2

Molecular Weight: 536.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc5c(c4)OCO5)ccc3s1)CCNC2

Standard InChI:  InChI=1S/C27H28N4O4S2/c1-33-11-10-28-9-7-24(32)31-27-25(18-6-8-29-14-23(18)37-27)26-30-19-12-16(3-5-22(19)36-26)17-2-4-20-21(13-17)35-15-34-20/h2-5,12-13,28-29H,6-11,14-15H2,1H3,(H,31,32)

Standard InChI Key:  BGMYLAZNTFBMHA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4514502

   ---

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: 536.68

Molecular Weight (Monoisotopic): 536.1552

AlogP: 4.63

#Rotatable Bonds: 9

Polar Surface Area: 93.74

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.51

CX Basic pKa: 9.13

CX LogP: 3.85

CX LogD: 1.30

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: -1.38

References

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

Source

Source(1):

• Patent Bioactivity Data