ID: ALA3717941

Max Phase: Preclinical

Molecular Formula: C34H32F3N7O3

Molecular Weight: 643.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NCCC[C@@H](C(N)=O)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc21

Standard InChI:  InChI=1S/C34H32F3N7O3/c35-34(36,37)24-9-4-7-21(17-24)20-42-32(46)23-14-15-28-27(19-23)43-31(44(28)29(30(38)45)13-6-16-41-33(39)40)22-8-5-12-26(18-22)47-25-10-2-1-3-11-25/h1-5,7-12,14-15,17-19,29H,6,13,16,20H2,(H2,38,45)(H,42,46)(H4,39,40,41)/t29-/m0/s1

Standard InChI Key:  GSNUNSDCZPXTDL-LJAQVGFWSA-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: 643.67

Molecular Weight (Monoisotopic): 643.2519

AlogP: 5.73

#Rotatable Bonds: 12

Polar Surface Area: 161.14

Molecular Species: BASE

HBA: 6

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 12.00

CX LogP: 5.01

CX LogD: 2.60

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.07

Np Likeness Score: -1.11

References

1.  (2008)  Compounds for the treatment of pain and screening methods therefor, 

Source

Source(1):

• Patent Bioactivity Data