(+/-)-N-(2,6-Dimethylphenyl)-3-(1H-indol-3-yl)-2-((3-phenylpropyl)amino)propanamide

ID: ALA4457006

Chembl Id: CHEMBL4457006

PubChem CID: 155526128

Max Phase: Preclinical

Molecular Formula: C28H31N3O

Molecular Weight: 425.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(C)c1NC(=O)C(Cc1c[nH]c2ccccc12)NCCCc1ccccc1

Standard InChI:  InChI=1S/C28H31N3O/c1-20-10-8-11-21(2)27(20)31-28(32)26(29-17-9-14-22-12-4-3-5-13-22)18-23-19-30-25-16-7-6-15-24(23)25/h3-8,10-13,15-16,19,26,29-30H,9,14,17-18H2,1-2H3,(H,31,32)

Standard InChI Key:  SQJYZXVJDCAZFL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4457006

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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: 425.58

Molecular Weight (Monoisotopic): 425.2467

AlogP: 5.56

#Rotatable Bonds: 9

Polar Surface Area: 56.92

Molecular Species: BASE

HBA: 2

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.62

CX Basic pKa: 9.07

CX LogP: 6.53

CX LogD: 4.86

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.31

Np Likeness Score: -0.60

References

1. Jiang M, Peng L, Yang K, Wang T, Yan X, Jiang T, Xu J, Qi J, Zhou H, Qian N, Zhou Q, Chen B, Xu X, Deng L, Yang C..  (2019)  Development of Small-Molecules Targeting Receptor Activator of Nuclear Factor-κB Ligand (RANKL)-Receptor Activator of Nuclear Factor-κB (RANK) Protein-Protein Interaction by Structure-Based Virtual Screening and Hit Optimization.,  62  (11): [PMID:31082234] [10.1021/acs.jmedchem.8b02027]

2. Yang K, Li S, Wang T, Yan X, He Q, Ning R, Xu X, Yao W, Zhang X, Yang C, Jiang M, Deng L..  (2022)  Development of an Orally Active Small-Molecule Inhibitor of Receptor Activator of Nuclear Factor-κB Ligand.,  65  (16.0): [PMID:35960655] [10.1021/acs.jmedchem.2c00081]

Source

Source(1):

• Scientific Literature