N-(3-benzyloxetan-3-yl)-3-((4-(2-chloroacetamido)-3,5-dimethyl-1H-pyrrol-2-yl)methylene)-2-oxoindoline-5-carboxamide

ID: ALA4786846

Chembl Id: CHEMBL4786846

PubChem CID: 162666877

Max Phase: Preclinical

Molecular Formula: C28H27ClN4O4

Molecular Weight: 519.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)NC4(Cc5ccccc5)COC4)cc32)c(C)c1NC(=O)CCl

Standard InChI:  InChI=1S/C28H27ClN4O4/c1-16-23(30-17(2)25(16)32-24(34)13-29)11-21-20-10-19(8-9-22(20)31-27(21)36)26(35)33-28(14-37-15-28)12-18-6-4-3-5-7-18/h3-11,30H,12-15H2,1-2H3,(H,31,36)(H,32,34)(H,33,35)/b21-11-

Standard InChI Key:  VMQSJVFQDTYPFW-NHDPSOOVSA-N

Alternative Forms

1. Parent:

   

   ALA4786846

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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: 519.00

Molecular Weight (Monoisotopic): 518.1721

AlogP: 4.04

#Rotatable Bonds: 7

Polar Surface Area: 112.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.92

CX Basic pKa: ┄

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: -0.57

References

1. Rowlands RA,Chen Q,Bouley RA,Avramova LV,Tesmer JJG,White AD.  (2021)  Generation of Highly Selective, Potent, and Covalent G Protein-Coupled Receptor Kinase 5 Inhibitors.,  64  (1.0): [PMID:33393767] [10.1021/acs.jmedchem.0c01522]

Source

Source(1):

• Scientific Literature