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

ID: ALA4592303

Chembl Id: CHEMBL4592303

PubChem CID: 155568974

Max Phase: Preclinical

Molecular Formula: C25H26FN5O2S2

Molecular Weight: 511.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cccnc4F)cc3s1)CCNC2

Standard InChI:  InChI=1S/C25H26FN5O2S2/c1-33-12-11-27-10-7-21(32)31-25-22(17-6-9-28-14-20(17)35-25)24-30-18-5-4-15(13-19(18)34-24)16-3-2-8-29-23(16)26/h2-5,8,13,27-28H,6-7,9-12,14H2,1H3,(H,31,32)

Standard InChI Key:  CIQWCMCHLIHIIM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4592303

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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: 511.65

Molecular Weight (Monoisotopic): 511.1512

AlogP: 4.44

#Rotatable Bonds: 9

Polar Surface Area: 88.17

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.51

CX Basic pKa: 9.13

CX LogP: 3.54

CX LogD: 1.00

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.23

Np Likeness Score: -1.72

References

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

Source

Source(1):

• Patent Bioactivity Data