ID: ALA4095220

Max Phase: Preclinical

Molecular Formula: C14H15Cl2IN4O

Molecular Weight: 453.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CCCC(N)C3)c2n1

Standard InChI:  InChI=1S/C14H15Cl2IN4O/c15-8-5-9(13(19)22)20-14-10(8)11(16)12(17)21(14)7-3-1-2-6(18)4-7/h5-7H,1-4,18H2,(H2,19,22)

Standard InChI Key:  MHYXMWPAQOHZQD-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: 453.11

Molecular Weight (Monoisotopic): 451.9668

AlogP: 3.49

#Rotatable Bonds: 2

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: 10.55

CX LogP: 2.93

CX LogD: 0.05

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.68

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