ID: ALA2070618

Max Phase: Preclinical

Molecular Formula: C20H15Cl2N7O2S

Molecular Weight: 488.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)Nc1ncc(-c2cc(-c3c(Cl)cc(OC)cc3Cl)nc(-c3cnccn3)n2)s1

Standard InChI:  InChI=1S/C20H15Cl2N7O2S/c1-23-19(30)29-20-26-9-16(32-20)13-7-14(17-11(21)5-10(31-2)6-12(17)22)28-18(27-13)15-8-24-3-4-25-15/h3-9H,1-2H3,(H2,23,26,29,30)

Standard InChI Key:  VCVUTSJXFBAJEE-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: 488.36

Molecular Weight (Monoisotopic): 487.0385

AlogP: 4.79

#Rotatable Bonds: 5

Polar Surface Area: 114.81

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.82

CX Basic pKa:

CX LogP: 3.81

CX LogD: 3.67

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -1.50

References

1. He L, Seitz SP, Trainor GL, Tortolani D, Vaccaro W, Poss M, Tarby CM, Tokarski JS, Penhallow B, Hung CY, Attar R, Lin TA..  (2012)  Modulation of cofilin phosphorylation by inhibition of the Lim family kinases.,  22  (18): [PMID:22902653] [10.1016/j.bmcl.2012.07.002]

2. Manetti F..  (2018)  Recent advances in the rational design and development of LIM kinase inhibitors are not enough to enter clinical trials.,  155  [PMID:29908439] [10.1016/j.ejmech.2018.06.016]

Source

Source(1):

• Scientific Literature