7-formyl-N-(4-isopropoxy-5-(pyridin-3-ylethynyl)pyridin-2-yl)-6-((4-methyl-2-oxopiperazin-1-yl)methyl)-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxamide

ID: ALA5092315

Chembl Id: CHEMBL5092315

PubChem CID: 163322039

Max Phase: Preclinical

Molecular Formula: C31H33N7O4

Molecular Weight: 567.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)Oc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#Cc1cccnc1

Standard InChI:  InChI=1S/C31H33N7O4/c1-21(2)42-27-15-28(33-17-24(27)9-8-22-6-4-10-32-16-22)35-31(41)38-11-5-7-23-14-25(26(20-39)34-30(23)38)18-37-13-12-36(3)19-29(37)40/h4,6,10,14-17,20-21H,5,7,11-13,18-19H2,1-3H3,(H,33,35,41)

Standard InChI Key:  OKXXDRNCBCZCML-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5092315

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 567.65

Molecular Weight (Monoisotopic): 567.2594

AlogP: 3.13

#Rotatable Bonds: 6

Polar Surface Area: 120.86

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.99

CX Basic pKa: 5.43

CX LogP: 3.02

CX LogD: 3.01

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.36

Np Likeness Score: -1.10

References

1. Zhang Z, Li J, Chen H, Huang J, Song X, Tu ZC, Zhang Z, Peng L, Zhou Y, Ding K..  (2022)  Design, Synthesis, and Biological Evaluation of 2-Formyl Tetrahydronaphthyridine Urea Derivatives as New Selective Covalently Reversible FGFR4 Inhibitors.,  65  (4.0): [PMID:35119278] [10.1021/acs.jmedchem.1c01816]

Source

Source(1):

• Scientific Literature