ID: ALA4800607

Max Phase: Preclinical

Molecular Formula: C19H20F3N5

Molecular Weight: 375.40

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H]1CCNC[C@@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3ccccc23)n1

Standard InChI:  InChI=1S/C19H20F3N5/c1-11-6-7-23-10-16(11)26-18-25-9-14(19(20,21)22)17(27-18)13-8-24-15-5-3-2-4-12(13)15/h2-5,8-9,11,16,23-24H,6-7,10H2,1H3,(H,25,26,27)/t11-,16-/m0/s1

Standard InChI Key:  YGVSSBPHNLLAHU-ZBEGNZNMSA-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: 375.40

Molecular Weight (Monoisotopic): 375.1671

AlogP: 4.05

#Rotatable Bonds: 3

Polar Surface Area: 65.63

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.40

CX LogP: 3.68

CX LogD: 1.70

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.65

Np Likeness Score: -0.62

References

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

Source

Source(1):

• Patent Bioactivity Data