ID: ALA4089255

Max Phase: Preclinical

Molecular Formula: C13H11Cl2IN4O2

Molecular Weight: 453.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CCNC(=O)C3)c2n1

Standard InChI:  InChI=1S/C13H11Cl2IN4O2/c14-6-4-7(12(17)22)19-13-9(6)10(15)11(16)20(13)5-1-2-18-8(21)3-5/h4-5H,1-3H2,(H2,17,22)(H,18,21)

Standard InChI Key:  LKXSICYXJDCMQF-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: 453.07

Molecular Weight (Monoisotopic): 451.9304

AlogP: 2.50

#Rotatable Bonds: 2

Polar Surface Area: 90.01

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.01

CX Basic pKa:

CX LogP: 1.86

CX LogD: 1.86

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.69

Np Likeness Score: -0.48

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