ID: ALA4082422

Max Phase: Preclinical

Molecular Formula: C16H18Cl2N4O

Molecular Weight: 353.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1cc(Cl)c2c(Cl)c(C3CC3)n(C3CCCNC3)c2n1

Standard InChI:  InChI=1S/C16H18Cl2N4O/c17-10-6-11(15(19)23)21-16-12(10)13(18)14(8-3-4-8)22(16)9-2-1-5-20-7-9/h6,8-9,20H,1-5,7H2,(H2,19,23)

Standard InChI Key:  DAGZBPRGFBEYDJ-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: 353.25

Molecular Weight (Monoisotopic): 352.0858

AlogP: 3.24

#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: 10.01

CX LogP: 2.61

CX LogD: 0.09

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.89

Np Likeness Score: -0.63

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