ID: ALA4799805

Max Phase: Preclinical

Molecular Formula: C19H20F3N5

Molecular Weight: 375.40

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12

Standard InChI:  InChI=1S/C19H20F3N5/c1-11-4-2-6-13-14(9-24-16(11)13)17-15(19(20,21)22)10-25-18(27-17)26-12-5-3-7-23-8-12/h2,4,6,9-10,12,23-24H,3,5,7-8H2,1H3,(H,25,26,27)/t12-/m0/s1

Standard InChI Key:  QPXJKYBERAQULM-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: 375.40

Molecular Weight (Monoisotopic): 375.1671

AlogP: 4.12

#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: 3.83

CX LogD: 1.85

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.64

Np Likeness Score: -0.85

References

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

Source

Source(1):

• Patent Bioactivity Data