2-((2-((2-methoxy-5-(vinylsulfonamidomethyl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-N-methylbenzamide

ID: ALA4592746

Chembl Id: CHEMBL4592746

PubChem CID: 155568844

Max Phase: Preclinical

Molecular Formula: C24H25N7O4S

Molecular Weight: 507.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CS(=O)(=O)NCc1ccc(OC)c(Nc2nc(Nc3ccccc3C(=O)NC)c3cc[nH]c3n2)c1

Standard InChI:  InChI=1S/C24H25N7O4S/c1-4-36(33,34)27-14-15-9-10-20(35-3)19(13-15)29-24-30-21-17(11-12-26-21)22(31-24)28-18-8-6-5-7-16(18)23(32)25-2/h4-13,27H,1,14H2,2-3H3,(H,25,32)(H3,26,28,29,30,31)

Standard InChI Key:  SHDGNKYLFPKRBW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4592746

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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: 507.58

Molecular Weight (Monoisotopic): 507.1689

AlogP: 3.38

#Rotatable Bonds: 10

Polar Surface Area: 150.13

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.54

CX Basic pKa: 5.71

CX LogP: 4.06

CX LogD: 4.06

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: -1.18

References

1. Rowlands RA, Cato MC, Waldschmidt HV, Bouley RA, Chen Q, Avramova L, Larsen SD, Tesmer JJG, White AD..  (2019)  Structure-Based Design of Selective, Covalent G Protein-Coupled Receptor Kinase 5 Inhibitors.,  10  (12): [PMID:31857838] [10.1021/acsmedchemlett.9b00365]

Source

Source(1):

• Scientific Literature