5-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-1-phenyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-4(5H)-one

ID: ALA3609808

PubChem CID: 122187849

Max Phase: Preclinical

Molecular Formula: C29H21FN6O2S

Molecular Weight: 536.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cnc(-c2cc3nccc(Oc4ccc(N5CCc6c(cnn6-c6ccccc6)C5=O)cc4F)c3s2)c1

Standard InChI:  InChI=1S/C29H21FN6O2S/c1-34-16-23(32-17-34)27-14-22-28(39-27)26(9-11-31-22)38-25-8-7-19(13-21(25)30)35-12-10-24-20(29(35)37)15-33-36(24)18-5-3-2-4-6-18/h2-9,11,13-17H,10,12H2,1H3

Standard InChI Key:  ZRZMXDFMUVZMFF-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3609808

   ---

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

Calculated Properties

Molecular Weight: 536.59

Molecular Weight (Monoisotopic): 536.1431

AlogP: 6.02

#Rotatable Bonds: 5

Polar Surface Area: 78.07

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.27

CX LogP: 4.57

CX LogD: 4.57

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.27

Np Likeness Score: -1.41

References

1. 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