6(3)-(trifluoromethyl)-5(1),5(6)-dihydro-1(1)H-8-aza-2(3,6)-quinolina-5(1,3)-pyridazina-1(4,1)-pyrazola-6(1,4)-benzenacyclododecaphane-5(6),7-dione

ID: ALA5181396

PubChem CID: 165437862

Product Number: D609713, Order Now?

Max Phase: Preclinical

Molecular Formula: C30H25F3N6O2

Molecular Weight: 558.56

Names and Identifiers

Canonical SMILES:  O=C1NCCCCn2cc(cn2)-c2cnc3ccc(cc3c2)CCn2nc(ccc2=O)-c2ccc1c(C(F)(F)F)c2

Standard InChI:  InChI=1S/C30H25F3N6O2/c31-30(32,33)25-15-20-4-5-24(25)29(41)34-10-1-2-11-38-18-23(17-36-38)22-14-21-13-19(3-6-26(21)35-16-22)9-12-39-28(40)8-7-27(20)37-39/h3-8,13-18H,1-2,9-12H2,(H,34,41)

Standard InChI Key:  PQNIGFMNUHDZKX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5181396

   D6808

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 558.56

Molecular Weight (Monoisotopic): 558.1991

AlogP: 5.11

#Rotatable Bonds: ┄

Polar Surface Area: 94.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.86

CX Basic pKa: 3.85

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.29

Np Likeness Score: -0.64

References

1. Wang C, Li J, Qu L, Tang X, Song X, Yang F, Chen X, Lin Q, Lin W, Zhou Y, Tu Z, Chen Y, Zhang Z, Lu X..  (2022)  Discovery of D6808, a Highly Selective and Potent Macrocyclic c-Met Inhibitor for Gastric Cancer Harboring MET Gene Alteration Treatment.,  65  (22.0): [PMID:36355693] [10.1021/acs.jmedchem.2c00981]

Source

Source(1):

• Scientific Literature