ID: ALA4800597

Max Phase: Preclinical

Molecular Formula: C23H28F3N5O

Molecular Weight: 447.51

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(O)CCc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1

Standard InChI:  InChI=1S/C23H28F3N5O/c1-22(2,32)8-7-14-5-6-16-17(12-28-19(16)10-14)20-18(23(24,25)26)13-29-21(31-20)30-15-4-3-9-27-11-15/h5-6,10,12-13,15,27-28,32H,3-4,7-9,11H2,1-2H3,(H,29,30,31)/t15-/m0/s1

Standard InChI Key:  NHIOUCSDAKKLBQ-HNNXBMFYSA-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: 447.51

Molecular Weight (Monoisotopic): 447.2246

AlogP: 4.51

#Rotatable Bonds: 6

Polar Surface Area: 85.86

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.40

CX LogP: 3.98

CX LogD: 2.00

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -0.20

References

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

Source

Source(1):

• Patent Bioactivity Data