ID: ALA4798932

Max Phase: Preclinical

Molecular Formula: C19H18F3N7

Molecular Weight: 401.40

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1cc(-c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)c2ccc(C#N)nc21

Standard InChI:  InChI=1S/C19H18F3N7/c1-29-10-14(13-5-4-11(7-23)26-17(13)29)16-15(19(20,21)22)9-25-18(28-16)27-12-3-2-6-24-8-12/h4-5,9-10,12,24H,2-3,6,8H2,1H3,(H,25,27,28)/t12-/m0/s1

Standard InChI Key:  UIKSGIZKQSSSKQ-LBPRGKRZSA-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: 401.40

Molecular Weight (Monoisotopic): 401.1576

AlogP: 3.08

#Rotatable Bonds: 3

Polar Surface Area: 91.45

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.40

CX LogP: 2.93

CX LogD: 0.95

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.70

Np Likeness Score: -0.98

References

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

Source

Source(1):

• Patent Bioactivity Data