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

ID: ALA4513466

PubChem CID: 124118055

Max Phase: Preclinical

Molecular Formula: C25H31F3N4OS2

Molecular Weight: 524.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CCN(C(C)C)C2

Standard InChI:  InChI=1S/C25H31F3N4OS2/c1-5-15(4)29-10-8-21(33)31-24-22(17-9-11-32(14(2)3)13-20(17)35-24)23-30-18-12-16(25(26,27)28)6-7-19(18)34-23/h6-7,12,14-15,29H,5,8-11,13H2,1-4H3,(H,31,33)/t15-/m1/s1

Standard InChI Key:  RSAKMQKGQNAYQU-OAHLLOKOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4513466

   ---

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: 524.68

Molecular Weight (Monoisotopic): 524.1891

AlogP: 6.53

#Rotatable Bonds: 8

Polar Surface Area: 57.26

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.62

CX Basic pKa: 9.82

CX LogP: 5.73

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -2.20

References

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

Source

Source(1):

• Patent Bioactivity Data