ID: ALA4800364

Max Phase: Preclinical

Molecular Formula: C18H18F3N5S

Molecular Weight: 393.44

Molecule Type: Unknown

Representations

Canonical SMILES:  FC(F)(F)Sc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C18H18F3N5S/c19-18(20,21)27-15-10-24-17(25-11-4-3-7-22-8-11)26-16(15)13-9-23-14-6-2-1-5-12(13)14/h1-2,5-6,9-11,22-23H,3-4,7-8H2,(H,24,25,26)/t11-/m0/s1

Standard InChI Key:  RAPGDNCSRYGONO-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: 393.44

Molecular Weight (Monoisotopic): 393.1235

AlogP: 4.40

#Rotatable Bonds: 4

Polar Surface Area: 65.63

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.39

CX LogP: 4.40

CX LogD: 2.43

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: -0.89

References

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

Source

Source(1):

• Patent Bioactivity Data