ID: ALA4800436

Max Phase: Preclinical

Molecular Formula: C21H24F3N5O2S

Molecular Weight: 467.52

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(C)(=O)=O)ccc34)n2)C1

Standard InChI:  InChI=1S/C21H24F3N5O2S/c1-3-29-8-4-5-13(12-29)27-20-26-11-17(21(22,23)24)19(28-20)16-10-25-18-9-14(32(2,30)31)6-7-15(16)18/h6-7,9-11,13,25H,3-5,8,12H2,1-2H3,(H,26,27,28)/t13-/m0/s1

Standard InChI Key:  YBWWKUHCOLJULU-ZDUSSCGKSA-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: 467.52

Molecular Weight (Monoisotopic): 467.1603

AlogP: 3.94

#Rotatable Bonds: 5

Polar Surface Area: 90.98

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.12

CX Basic pKa: 8.55

CX LogP: 2.89

CX LogD: 1.71

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.59

Np Likeness Score: -1.48

References

1.  (2019)  Inhibitors of cyclin-dependent kinase 7 (cdk7), 

Source

Source(1):

• Patent Bioactivity Data