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

ID: ALA4779427

Chembl Id: CHEMBL4779427

PubChem CID: 162662580

Max Phase: Preclinical

Molecular Formula: C29H31ClN4O3

Molecular Weight: 519.05

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@@H](Cc4ccccc4)C(C)C)cc32)c(C)c1NC(=O)CCl

Standard InChI:  InChI=1S/C29H31ClN4O3/c1-16(2)24(12-19-8-6-5-7-9-19)33-28(36)20-10-11-23-21(13-20)22(29(37)32-23)14-25-17(3)27(18(4)31-25)34-26(35)15-30/h5-11,13-14,16,24,31H,12,15H2,1-4H3,(H,32,37)(H,33,36)(H,34,35)/b22-14-/t24-/m0/s1

Standard InChI Key:  BQBMCRLBNZQCEW-YMSBRDKKSA-N

Alternative Forms

1. Parent:

   

   ALA4779427

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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: 519.05

Molecular Weight (Monoisotopic): 518.2085

AlogP: 5.30

#Rotatable Bonds: 8

Polar Surface Area: 103.09

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.92

CX Basic pKa: ┄

CX LogP: 5.14

CX LogD: 5.14

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.24

Np Likeness Score: -0.55

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