ID: ALA4798775

Max Phase: Preclinical

Molecular Formula: C24H21F4N5

Molecular Weight: 455.46

Molecule Type: Unknown

Representations

Canonical SMILES:  Fc1cccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c1

Standard InChI:  InChI=1S/C24H21F4N5/c25-16-4-1-3-14(9-16)15-6-7-18-19(12-30-21(18)10-15)22-20(24(26,27)28)13-31-23(33-22)32-17-5-2-8-29-11-17/h1,3-4,6-7,9-10,12-13,17,29-30H,2,5,8,11H2,(H,31,32,33)/t17-/m0/s1

Standard InChI Key:  HVHMUOGPMMMIMX-KRWDZBQOSA-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: 455.46

Molecular Weight (Monoisotopic): 455.1733

AlogP: 5.61

#Rotatable Bonds: 4

Polar Surface Area: 65.63

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.40

CX LogP: 5.10

CX LogD: 3.12

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.35

Np Likeness Score: -0.87

References

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

Source

Source(1):

• Patent Bioactivity Data