ID: ALA2035640

Max Phase: Preclinical

Molecular Formula: C16H17IN4O2

Molecular Weight: 424.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(Cc2nc3c(oc4ccc(I)cc43)c(=O)[nH]2)CC1

Standard InChI:  InChI=1S/C16H17IN4O2/c1-20-4-6-21(7-5-20)9-13-18-14-11-8-10(17)2-3-12(11)23-15(14)16(22)19-13/h2-3,8H,4-7,9H2,1H3,(H,18,19,22)

Standard InChI Key:  NCUSDXPQLMTWTR-UHFFFAOYSA-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: 424.24

Molecular Weight (Monoisotopic): 424.0396

AlogP: 2.02

#Rotatable Bonds: 2

Polar Surface Area: 65.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.42

CX Basic pKa: 7.51

CX LogP: 1.24

CX LogD: 1.08

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.64

Np Likeness Score: -1.54

References

1. Tsuhako AL, Brown DS, Koltun ES, Aay N, Arcalas A, Chan V, Du H, Engst S, Franzini M, Galan A, Huang P, Johnston S, Kane B, Kim MH, Laird AD, Lin R, Mock L, Ngan I, Pack M, Stott G, Stout TJ, Yu P, Zaharia C, Zhang W, Zhou P, Nuss JM, Kearney PC, Xu W..  (2012)  The design, synthesis, and biological evaluation of PIM kinase inhibitors.,  22  (11): [PMID:22542012] [10.1016/j.bmcl.2012.04.025]

Source

Source(1):

• Scientific Literature