7-methoxy-N-[(3S)-1-(p-tolyl)pyrrolidin-3-yl]-1H-indole-3-carboxamide

ID: ALA5267194

Chembl Id: CHEMBL5267194

Max Phase: Preclinical

Molecular Formula: C21H23N3O2

Molecular Weight: 349.43

Names and Identifiers

Canonical SMILES:  COc1cccc2c(C(=O)N[C@H]3CCN(c4ccc(C)cc4)C3)c[nH]c12

Standard InChI:  InChI=1S/C21H23N3O2/c1-14-6-8-16(9-7-14)24-11-10-15(13-24)23-21(25)18-12-22-20-17(18)4-3-5-19(20)26-2/h3-9,12,15,22H,10-11,13H2,1-2H3,(H,23,25)/t15-/m0/s1

Standard InChI Key:  GMGMKERXGPBQDO-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA5267194

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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: 349.43

Molecular Weight (Monoisotopic): 349.1790

AlogP: 3.49

#Rotatable Bonds: 4

Polar Surface Area: 57.36

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.27

CX Basic pKa: 4.53

CX LogP: 3.36

CX LogD: 3.36

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.76

Np Likeness Score: -1.39

References

1. Zhang S, Lou J, Li Y, Zhou F, Yan Z, Lyu X, Zhao Y..  (2021)  Recent Progress and Clinical Development of Inhibitors that Block MDM4/p53 Protein-Protein Interactions.,  64  (15.0): [PMID:34286973] [10.1021/acs.jmedchem.1c00940]

Source

Source(1):

• Scientific Literature