ID: ALA4440351

Max Phase: Preclinical

Molecular Formula: C28H32F3N5O8S2

Molecular Weight: 573.70

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CC(=O)NCCOCCOCCN)o2)C1=O.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C26H31N5O6S2.C2HF3O2/c1-17(2)31-24(33)21(38-26(31)34)15-18-7-8-23(37-18)39-25-29-19-5-3-4-6-20(19)30(25)16-22(32)28-10-12-36-14-13-35-11-9-27;3-2(4,5)1(6)7/h3-8,15,17H,9-14,16,27H2,1-2H3,(H,28,32);(H,6,7)/b21-15-;

Standard InChI Key:  XTDVECQRMUHILO-XGRJIHFXSA-N

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

Properties

Molecular Weight: 573.70

Molecular Weight (Monoisotopic): 573.1716

AlogP: 3.33

#Rotatable Bonds: 14

Polar Surface Area: 141.92

Molecular Species: BASE

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.45

CX LogP: 2.38

CX LogD: 0.38

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.22

Np Likeness Score: -1.86

References

1.  (2018)  Myc modulators and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data