ID: ALA4800535

Max Phase: Preclinical

Molecular Formula: C17H17ClFN5

Molecular Weight: 345.81

Molecule Type: Unknown

Representations

Canonical SMILES:  Fc1ccc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c2c1

Standard InChI:  InChI=1S/C17H17ClFN5/c18-14-9-22-17(23-11-2-1-5-20-7-11)24-16(14)13-8-21-15-4-3-10(19)6-12(13)15/h3-4,6,8-9,11,20-21H,1-2,5,7H2,(H,22,23,24)/t11-/m0/s1

Standard InChI Key:  CURXSSAFCGLCFN-NSHDSACASA-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: 345.81

Molecular Weight (Monoisotopic): 345.1157

AlogP: 3.58

#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: 3.18

CX LogD: 1.20

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: -1.11

References

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

Source

Source(1):

• Patent Bioactivity Data