ID: ALA4087517

Max Phase: Preclinical

Molecular Formula: C15H17Cl2IN4O

Molecular Weight: 467.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCC1CCC(n2c(I)c(Cl)c3c(Cl)cc(C(N)=O)nc32)CC1

Standard InChI:  InChI=1S/C15H17Cl2IN4O/c16-9-5-10(14(20)23)21-15-11(9)12(17)13(18)22(15)8-3-1-7(6-19)2-4-8/h5,7-8H,1-4,6,19H2,(H2,20,23)

Standard InChI Key:  USAPQYPKDFTEMB-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: 467.14

Molecular Weight (Monoisotopic): 465.9824

AlogP: 3.74

#Rotatable Bonds: 3

Polar Surface Area: 86.93

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.22

CX LogP: 3.31

CX LogD: 0.63

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: -0.80

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