4-(2-(2,6-dichloro-3,5-dimethoxyphenylamino)pyridin-3-yl)-N-(1-(1-isopropylpiperidin-4-yl)-1H-pyrazol-4-yl)-1,3,5-triazin-2-amine

ID: ALA5193966

Chembl Id: CHEMBL5193966

PubChem CID: 156730478

Max Phase: Preclinical

Molecular Formula: C27H31Cl2N9O2

Molecular Weight: 584.51

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3cnn(C4CCN(C(C)C)CC4)c3)n2)c1Cl

Standard InChI:  InChI=1S/C27H31Cl2N9O2/c1-16(2)37-10-7-18(8-11-37)38-14-17(13-33-38)34-27-32-15-31-26(36-27)19-6-5-9-30-25(19)35-24-22(28)20(39-3)12-21(40-4)23(24)29/h5-6,9,12-16,18H,7-8,10-11H2,1-4H3,(H,30,35)(H,31,32,34,36)

Standard InChI Key:  QPGRMRIBWAFOOC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5193966

   ---

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: 584.51

Molecular Weight (Monoisotopic): 583.1978

AlogP: 5.99

#Rotatable Bonds: 9

Polar Surface Area: 115.14

Molecular Species: BASE

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.88

CX Basic pKa: 9.30

CX LogP: 4.14

CX LogD: 2.57

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: -1.12

References

1. Ryu S, Nam Y, Kim N, Shin I, Jeon E, Kim Y, Kim ND, Sim T..  (2022)  Identification of Pyridinyltriazine Derivatives as Potent panFGFR Inhibitors against Gatekeeper Mutants for Overcoming Drug Resistance.,  65  (8.0): [PMID:35436119] [10.1021/acs.jmedchem.1c01776]

Source

Source(1):

• Scientific Literature