ID: ALA4798401

Max Phase: Preclinical

Molecular Formula: C19H23N5O

Molecular Weight: 337.43

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(O)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C19H23N5O/c1-12(25)15-10-22-19(23-13-5-4-8-20-9-13)24-18(15)16-11-21-17-7-3-2-6-14(16)17/h2-3,6-7,10-13,20-21,25H,4-5,8-9H2,1H3,(H,22,23,24)/t12?,13-/m0/s1

Standard InChI Key:  BDAPTFBNJVNHOV-ABLWVSNPSA-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: 337.43

Molecular Weight (Monoisotopic): 337.1903

AlogP: 2.84

#Rotatable Bonds: 4

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: 2.08

CX LogD: 0.10

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: -0.37

References

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

Source

Source(1):

• Patent Bioactivity Data