ID: ALA3717470

Max Phase: Preclinical

Molecular Formula: C19H25N5O

Molecular Weight: 339.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@H]1CCCNC1)c1ccnc2nc(C3CC4CCC3C4)[nH]c12

Standard InChI:  InChI=1S/C19H25N5O/c25-19(22-13-2-1-6-20-10-13)14-5-7-21-18-16(14)23-17(24-18)15-9-11-3-4-12(15)8-11/h5,7,11-13,15,20H,1-4,6,8-10H2,(H,22,25)(H,21,23,24)/t11?,12?,13-,15?/m0/s1

Standard InChI Key:  SCSLIIMUBOKELV-WRSKWOSUSA-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: 339.44

Molecular Weight (Monoisotopic): 339.2059

AlogP: 2.34

#Rotatable Bonds: 3

Polar Surface Area: 82.70

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.09

CX Basic pKa: 9.72

CX LogP: 0.66

CX LogD: -0.66

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.80

Np Likeness Score: -0.40

References

1.  (2011)  Imidazopyridine derivatives and pbk inhibitors containing the same, 

2.  (2011)  Imidazopyridine derivatives and pbk inhibitors containing the same, 

Source

Source(1):

• Patent Bioactivity Data