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)-benzenacyclotridecaphane-5(6),7-dione

ID: ALA5190062

Chembl Id: CHEMBL5190062

PubChem CID: 168279061

Max Phase: Preclinical

Molecular Formula: C31H27F3N6O2

Molecular Weight: 572.59

Names and Identifiers

Canonical SMILES:  O=C1NCCCCCn2cc(cn2)-c2cnc3ccc(cc3c2)CCn2nc(ccc2=O)-c2ccc1c(C(F)(F)F)c2

Standard InChI:  InChI=1S/C31H27F3N6O2/c32-31(33,34)26-16-21-5-6-25(26)30(42)35-11-2-1-3-12-39-19-24(18-37-39)23-15-22-14-20(4-7-27(22)36-17-23)10-13-40-29(41)9-8-28(21)38-40/h4-9,14-19H,1-3,10-13H2,(H,35,42)

Standard InChI Key:  OSAATDNGUQMRLJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5190062

   ---

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: 572.59

Molecular Weight (Monoisotopic): 572.2148

AlogP: 5.50

#Rotatable Bonds: 0

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: 4.63

CX LogD: 4.63

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.26

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