ID: ALA4557074

Max Phase: Preclinical

Molecular Formula: C22H19F3N4S

Molecular Weight: 428.48

Molecule Type: Unknown

Representations

Canonical SMILES:  NC(=S)c1cccc(-c2cn(CCCC(F)(F)F)c3cc(-c4ccn[nH]4)ccc23)c1

Standard InChI:  InChI=1S/C22H19F3N4S/c23-22(24,25)8-2-10-29-13-18(14-3-1-4-16(11-14)21(26)30)17-6-5-15(12-20(17)29)19-7-9-27-28-19/h1,3-7,9,11-13H,2,8,10H2,(H2,26,30)(H,27,28)

Standard InChI Key:  WQEWCNHSWALIQV-UHFFFAOYSA-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: 428.48

Molecular Weight (Monoisotopic): 428.1283

AlogP: 5.68

#Rotatable Bonds: 6

Polar Surface Area: 59.63

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.83

CX Basic pKa: 2.55

CX LogP: 5.07

CX LogD: 5.07

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: -1.49

References

1.  (2017)  Ash1l inhibitors and methods of treatment therewith, 

Source

Source(1):

• Patent Bioactivity Data