ID: ALA4115451

Max Phase: Preclinical

Molecular Formula: C24H27ClN6O

Molecular Weight: 450.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@@H]1CCCN(Cc2ccccc2Cl)C1)N1CCc2[nH]nc(-c3ccncc3)c2C1

Standard InChI:  InChI=1S/C24H27ClN6O/c25-21-6-2-1-4-18(21)14-30-12-3-5-19(15-30)27-24(32)31-13-9-22-20(16-31)23(29-28-22)17-7-10-26-11-8-17/h1-2,4,6-8,10-11,19H,3,5,9,12-16H2,(H,27,32)(H,28,29)/t19-/m1/s1

Standard InChI Key:  SVTQZJGBEBVMKW-LJQANCHMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 450.97

Molecular Weight (Monoisotopic): 450.1935

AlogP: 3.86

#Rotatable Bonds: 4

Polar Surface Area: 77.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.93

CX Basic pKa: 7.08

CX LogP: 2.70

CX LogD: 2.52

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.63

Np Likeness Score: -2.20

References

1.  (2016)  Fused pyrazole derivatives as novel ERK inhibitors, 

Source

Source(1):

• BindingDB Database