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

ID: ALA5193819

Chembl Id: CHEMBL5193819

PubChem CID: 151615231

Max Phase: Preclinical

Molecular Formula: C29H27Cl2N5O5

Molecular Weight: 596.47

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1ccc2c(C(=O)c3c(Cl)c(OC)cc(OC)c3Cl)c[nH]c2n1

Standard InChI:  InChI=1S/C29H27Cl2N5O5/c1-4-24(37)34-20-13-16(36-9-11-41-12-10-36)5-7-19(20)33-23-8-6-17-18(15-32-29(17)35-23)28(38)25-26(30)21(39-2)14-22(40-3)27(25)31/h4-8,13-15H,1,9-12H2,2-3H3,(H,34,37)(H2,32,33,35)

Standard InChI Key:  QNIUIUVGJVSLGY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5193819

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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: 596.47

Molecular Weight (Monoisotopic): 595.1389

AlogP: 5.82

#Rotatable Bonds: 9

Polar Surface Area: 117.81

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.40

CX Basic pKa: 4.80

CX LogP: 5.49

CX LogD: 5.49

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.16

Np Likeness Score: -0.85

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