ID: ALA4078687

Max Phase: Preclinical

Molecular Formula: C11H9Cl2IN4O

Molecular Weight: 411.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CNC3)c2n1

Standard InChI:  InChI=1S/C11H9Cl2IN4O/c12-5-1-6(10(15)19)17-11-7(5)8(13)9(14)18(11)4-2-16-3-4/h1,4,16H,2-3H2,(H2,15,19)

Standard InChI Key:  SNZAMISUNWKHPW-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: 411.03

Molecular Weight (Monoisotopic): 409.9198

AlogP: 2.19

#Rotatable Bonds: 2

Polar Surface Area: 72.94

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 14.00

CX Basic pKa: 9.41

CX LogP: 2.22

CX LogD: 0.22

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.75

Np Likeness Score: -0.77

References

1. Barberis C, Moorcroft N, Pribish J, Tserlin E, Gross A, Czekaj M, Barrague M, Erdman P, Majid T, Batchelor J, Levit M, Hebert A, Shen L, Moreno-Mazza S, Wang A..  (2017)  Discovery of N-substituted 7-azaindoles as Pan-PIM kinase inhibitors - Lead series identification - Part II.,  27  (20): [PMID:28927793] [10.1016/j.bmcl.2017.08.068]

Source

Source(1):

• Scientific Literature