ID: ALA4100435

Max Phase: Preclinical

Molecular Formula: C18H18Cl2N4O

Molecular Weight: 377.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CC3)n(C3CCCNC3)c2n1

Standard InChI:  InChI=1S/C18H18Cl2N4O/c19-12-8-13(17(21)25)23-18-15(12)16(20)14(6-5-10-3-4-10)24(18)11-2-1-7-22-9-11/h8,10-11,22H,1-4,7,9H2,(H2,21,25)

Standard InChI Key:  MPFTYTXJRHGYBP-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: 377.28

Molecular Weight (Monoisotopic): 376.0858

AlogP: 3.13

#Rotatable Bonds: 2

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: 9.96

CX LogP: 3.17

CX LogD: 0.68

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.79

Np Likeness Score: -0.46

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