ID: ALA4799405

Max Phase: Preclinical

Molecular Formula: C18H20ClN5

Molecular Weight: 341.85

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1

Standard InChI:  InChI=1S/C18H20ClN5/c1-24-8-4-5-12(11-24)22-18-21-10-15(19)17(23-18)14-9-20-16-7-3-2-6-13(14)16/h2-3,6-7,9-10,12,20H,4-5,8,11H2,1H3,(H,21,22,23)/t12-/m0/s1

Standard InChI Key:  XMRPPWFWJKGYOU-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: 341.85

Molecular Weight (Monoisotopic): 341.1407

AlogP: 3.78

#Rotatable Bonds: 3

Polar Surface Area: 56.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.30

CX LogP: 3.42

CX LogD: 2.47

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.76

Np Likeness Score: -1.02

References

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

Source

Source(1):

• Patent Bioactivity Data