SID534244

ID: ALA1978769

Chembl Id: CHEMBL1978769

PubChem CID: 403071

Max Phase: Preclinical

Molecular Formula: C27H27N3O3

Molecular Weight: 441.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(C)c1NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C27H27N3O3/c1-18-9-8-10-19(2)25(18)30-26(31)24(15-21-16-28-23-14-7-6-13-22(21)23)29-27(32)33-17-20-11-4-3-5-12-20/h3-14,16,24,28H,15,17H2,1-2H3,(H,29,32)(H,30,31)

Standard InChI Key:  UJBSCEQIYILHIL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1978769

   benzyl 2-(2,6-dimethylanilino)-1-(1H-indol-3-ylmethyl)-2-oxoethylcarbamate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 441.53

Molecular Weight (Monoisotopic): 441.2052

AlogP: 5.26

#Rotatable Bonds: 7

Polar Surface Area: 83.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.25

CX Basic pKa: ┄

CX LogP: 5.80

CX LogD: 5.80

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -0.66

References

1. PubChem BioAssay data set, 

2. 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]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays