ID: ALA3608551

Max Phase: Preclinical

Molecular Formula: C32H22FN7O2S

Molecular Weight: 587.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5-c5cccnc5)cc4F)c3s2)c1

Standard InChI:  InChI=1S/C32H22FN7O2S/c1-39-18-26(36-19-39)29-15-25-31(43-29)28(11-13-35-25)42-27-10-9-21(14-24(27)33)38-32(41)23-17-37-40(22-7-3-2-4-8-22)30(23)20-6-5-12-34-16-20/h2-19H,1H3,(H,38,41)

Standard InChI Key:  CXWRJKJKIGCZER-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: 587.64

Molecular Weight (Monoisotopic): 587.1540

AlogP: 7.13

#Rotatable Bonds: 7

Polar Surface Area: 99.75

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.94

CX Basic pKa: 5.31

CX LogP: 5.32

CX LogD: 5.32

Aromatic Rings: 7

Heavy Atoms: 43

QED Weighted: 0.21

Np Likeness Score: -1.63

References

1. Raeppel F, Raeppel SL, Therrien E..  (2015)  Design, synthesis and RON receptor tyrosine kinase inhibitory activity of new head groups analogs of LCRF-0004.,  25  (18): [PMID:26243370] [10.1016/j.bmcl.2015.07.080]

Source

Source(1):

• Scientific Literature