ID: ALA4799523

Max Phase: Preclinical

Molecular Formula: C17H18BrN5

Molecular Weight: 372.27

Molecule Type: Unknown

Representations

Canonical SMILES:  Brc1cnc(N[C@@H]2CCCNC2)nc1-c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C17H18BrN5/c18-14-10-21-17(22-11-4-3-7-19-8-11)23-16(14)13-9-20-15-6-2-1-5-12(13)15/h1-2,5-6,9-11,19-20H,3-4,7-8H2,(H,21,22,23)/t11-/m1/s1

Standard InChI Key:  XUBDCIJPSUUTBA-LLVKDONJSA-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: 372.27

Molecular Weight (Monoisotopic): 371.0746

AlogP: 3.55

#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: 3.20

CX LogD: 1.22

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: -0.64

References

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

Source

Source(1):

• Patent Bioactivity Data