ID: ALA4799114

Max Phase: Preclinical

Molecular Formula: C19H21F3N6O2S

Molecular Weight: 454.48

Molecule Type: Unknown

Representations

Canonical SMILES:  CNS(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1

Standard InChI:  InChI=1S/C19H21F3N6O2S/c1-23-31(29,30)12-4-5-13-14(9-25-16(13)7-12)17-15(19(20,21)22)10-26-18(28-17)27-11-3-2-6-24-8-11/h4-5,7,9-11,23-25H,2-3,6,8H2,1H3,(H,26,27,28)/t11-/m0/s1

Standard InChI Key:  YOKJZKNQSMSTEA-NSHDSACASA-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: 454.48

Molecular Weight (Monoisotopic): 454.1399

AlogP: 2.72

#Rotatable Bonds: 5

Polar Surface Area: 111.80

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.15

CX Basic pKa: 9.31

CX LogP: 1.82

CX LogD: 0.17

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -1.19

References

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

Source

Source(1):

• Patent Bioactivity Data