ID: ALA505263

Max Phase: Preclinical

Molecular Formula: C35H39F3N6O2

Molecular Weight: 632.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(C)[C@H]1C(=O)Nc2ccc(NCCN3CCCCC3)cc2-c2nc3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccc3n21

Standard InChI:  InChI=1S/C35H39F3N6O2/c1-3-22(2)31-34(46)42-28-12-11-26(39-14-17-43-15-5-4-6-16-43)20-27(28)32-41-29-19-24(10-13-30(29)44(31)32)33(45)40-21-23-8-7-9-25(18-23)35(36,37)38/h7-13,18-20,22,31,39H,3-6,14-17,21H2,1-2H3,(H,40,45)(H,42,46)/t22?,31-/m0/s1

Standard InChI Key:  FAYLESWWEBZCNO-NMBPHSMGSA-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: 632.73

Molecular Weight (Monoisotopic): 632.3087

AlogP: 7.09

#Rotatable Bonds: 9

Polar Surface Area: 91.29

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.94

CX Basic pKa: 9.07

CX LogP: 6.37

CX LogD: 4.69

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.18

Np Likeness Score: -1.31

References

1. Malik L, Kelly NM, Ma JN, Currier EA, Burstein ES, Olsson R..  (2009)  Discovery of non-peptidergic MrgX1 and MrgX2 receptor agonists and exploration of an initial SAR using solid-phase synthesis.,  19  (6): [PMID:19230660] [10.1016/j.bmcl.2009.01.085]

Source

Source(1):

• Scientific Literature