N-(2-((3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl)amino)-5-morpholinophenyl)acrylamide

ID: ALA5201881

Chembl Id: CHEMBL5201881

PubChem CID: 146271382

Max Phase: Preclinical

Molecular Formula: C29H29N5O5

Molecular Weight: 527.58

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1ccc2c(C(=O)c3cc(OC)cc(OC)c3)c[nH]c2n1

Standard InChI:  InChI=1S/C29H29N5O5/c1-4-27(35)32-25-15-19(34-9-11-39-12-10-34)5-7-24(25)31-26-8-6-22-23(17-30-29(22)33-26)28(36)18-13-20(37-2)16-21(14-18)38-3/h4-8,13-17H,1,9-12H2,2-3H3,(H,32,35)(H2,30,31,33)

Standard InChI Key:  YMFNEYWPMKYGQY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5201881

   ---

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: 527.58

Molecular Weight (Monoisotopic): 527.2169

AlogP: 4.52

#Rotatable Bonds: 9

Polar Surface Area: 117.81

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.52

CX Basic pKa: 4.81

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.21

Np Likeness Score: -1.01

References

1. Zhong Z, Shi L, Fu T, Huang J, Pan Z..  (2022)  Discovery of Novel 7-Azaindole Derivatives as Selective Covalent Fibroblast Growth Factor Receptor 4 Inhibitors for the Treatment of Hepatocellular Carcinoma.,  65  (10.0): [PMID:35549181] [10.1021/acs.jmedchem.2c00255]

Source

Source(1):

• Scientific Literature