ID: ALA4112732

Max Phase: Preclinical

Molecular Formula: C27H27N7O2

Molecular Weight: 481.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@](O)(Cn5cnc6ncccc65)C4)cc23)ccn1

Standard InChI:  InChI=1S/C27H27N7O2/c1-17-12-18(8-11-28-17)24-21-13-19(6-7-22(21)32-33-24)26(35)31-20-4-2-9-27(36,14-20)15-34-16-30-25-23(34)5-3-10-29-25/h3,5-8,10-13,16,20,36H,2,4,9,14-15H2,1H3,(H,31,35)(H,32,33)/t20-,27+/m1/s1

Standard InChI Key:  ZOPGWPZJESECEP-HRFSGMKKSA-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: 481.56

Molecular Weight (Monoisotopic): 481.2226

AlogP: 3.78

#Rotatable Bonds: 5

Polar Surface Area: 121.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.18

CX Basic pKa: 4.38

CX LogP: 2.00

CX LogD: 2.00

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -0.80

References

1.  (2016)  Indazole derivatives useful as ERK inhibitors, 

Source

Source(1):

• BindingDB Database