ID: ALA4093592

Max Phase: Preclinical

Molecular Formula: C13H13Cl2IN4O

Molecular Weight: 439.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1cc(Cl)c2c(Cl)c(I)n(CC3CCNC3)c2n1

Standard InChI:  InChI=1S/C13H13Cl2IN4O/c14-7-3-8(12(17)21)19-13-9(7)10(15)11(16)20(13)5-6-1-2-18-4-6/h3,6,18H,1-2,4-5H2,(H2,17,21)

Standard InChI Key:  PKHXAHNPTNZSSF-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: 439.08

Molecular Weight (Monoisotopic): 437.9511

AlogP: 2.66

#Rotatable Bonds: 3

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:

CX Basic pKa: 11.26

CX LogP: 2.42

CX LogD: -0.83

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: -0.92

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