ID: ALA3580678

Max Phase: Preclinical

Molecular Formula: C29H20F4N6O2S

Molecular Weight: 592.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1

Standard InChI:  InChI=1S/C29H20F4N6O2S/c1-37-15-22(35-16-37)25-13-21-26(42-25)24(10-11-34-21)41-23-9-8-18(12-20(23)30)38(2)28(40)19-14-36-39(27(19)29(31,32)33)17-6-4-3-5-7-17/h3-16H,1-2H3

Standard InChI Key:  IUTCFJHADZKYIN-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: 592.58

Molecular Weight (Monoisotopic): 592.1305

AlogP: 7.11

#Rotatable Bonds: 6

Polar Surface Area: 78.07

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.27

CX LogP: 5.64

CX LogD: 5.63

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.19

Np Likeness Score: -1.73

References

1. Raeppel SL, Raeppel F, Therrien E..  (2015)  Design and synthesis of close analogs of LCRF-0004, a potent and selective RON receptor tyrosine kinase inhibitor.,  25  (12): [PMID:25953155] [10.1016/j.bmcl.2015.04.056]

2. Raeppel SL, Therrien E, Raeppel F..  (2015)  Design and synthesis of constrained analogs of LCRF-0004 as potent RON tyrosine kinase inhibitors.,  25  (17): [PMID:26112445] [10.1016/j.bmcl.2015.06.034]

Source

Source(1):

• Scientific Literature