ID: ALA4090269

Max Phase: Preclinical

Molecular Formula: C18H22Cl2N4O2

Molecular Weight: 397.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCC1CC1c1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1C1CCCNC1

Standard InChI:  InChI=1S/C18H22Cl2N4O2/c1-26-8-9-5-11(9)16-15(20)14-12(19)6-13(17(21)25)23-18(14)24(16)10-3-2-4-22-7-10/h6,9-11,22H,2-5,7-8H2,1H3,(H2,21,25)

Standard InChI Key:  VNPQQGXWMYSECL-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: 397.31

Molecular Weight (Monoisotopic): 396.1120

AlogP: 3.12

#Rotatable Bonds: 5

Polar Surface Area: 82.17

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.01

CX LogP: 2.19

CX LogD: -0.33

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.81

Np Likeness Score: -0.18

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