5-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-1-phenyl-5,6-dihydropyrazolo[3,4-e][1,4]diazepine-4,7(1H,8H)-dione

ID: ALA3609806

PubChem CID: 137125270

Max Phase: Preclinical

Molecular Formula: C29H20FN7O3S

Molecular Weight: 565.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cnc(-c2cc3nccc(Oc4ccc(N5CC(=O)Nc6c(cnn6-c6ccccc6)C5=O)cc4F)c3s2)c1

Standard InChI:  InChI=1S/C29H20FN7O3S/c1-35-14-22(32-16-35)25-12-21-27(41-25)24(9-10-31-21)40-23-8-7-18(11-20(23)30)36-15-26(38)34-28-19(29(36)39)13-33-37(28)17-5-3-2-4-6-17/h2-14,16H,15H2,1H3,(H,34,38)

Standard InChI Key:  MFYBSISLMUXOGK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3609806

   ---

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: 565.59

Molecular Weight (Monoisotopic): 565.1332

AlogP: 5.41

#Rotatable Bonds: 5

Polar Surface Area: 107.17

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.62

CX Basic pKa: 5.27

CX LogP: 3.87

CX LogD: 3.86

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.30

Np Likeness Score: -1.40

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