ID: ALA3608550

Max Phase: Preclinical

Molecular Formula: C34H25FN6O3S

Molecular Weight: 616.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(-c2c(C(=O)Nc3ccc(Oc4ccnc5cc(-c6cn(C)cn6)sc45)c(F)c3)cnn2-c2ccccc2)c1

Standard InChI:  InChI=1S/C34H25FN6O3S/c1-40-19-28(37-20-40)31-17-27-33(45-31)30(13-14-36-27)44-29-12-11-22(16-26(29)35)39-34(42)25-18-38-41(23-8-4-3-5-9-23)32(25)21-7-6-10-24(15-21)43-2/h3-20H,1-2H3,(H,39,42)

Standard InChI Key:  HBFSOOUBBFCSKA-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: 616.68

Molecular Weight (Monoisotopic): 616.1693

AlogP: 7.74

#Rotatable Bonds: 8

Polar Surface Area: 96.09

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.99

CX Basic pKa: 5.27

CX LogP: 6.38

CX LogD: 6.38

Aromatic Rings: 7

Heavy Atoms: 45

QED Weighted: 0.19

Np Likeness Score: -1.53

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