1-Benzyl-N-(3-(6-(3-(pyrrolidin-1-yl)propoxy)benzo[d]oxazol-2-yl)phenyl)piperidine-4-amine

ID: ALA4100138

PubChem CID: 137661892

Max Phase: Preclinical

Molecular Formula: C32H38N4O2

Molecular Weight: 510.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(CN2CCC(Nc3cccc(-c4nc5ccc(OCCCN6CCCC6)cc5o4)c3)CC2)cc1

Standard InChI:  InChI=1S/C32H38N4O2/c1-2-8-25(9-3-1)24-36-19-14-27(15-20-36)33-28-11-6-10-26(22-28)32-34-30-13-12-29(23-31(30)38-32)37-21-7-18-35-16-4-5-17-35/h1-3,6,8-13,22-23,27,33H,4-5,7,14-21,24H2

Standard InChI Key:  MZXYYKFMCJEETH-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4100138

   ---

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: 510.68

Molecular Weight (Monoisotopic): 510.2995

AlogP: 6.44

#Rotatable Bonds: 10

Polar Surface Area: 53.77

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.38

CX LogP: 4.90

CX LogD: 1.67

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -1.57

References

1. Roy S, Mukherjee A, Paul B, Rahaman O, Roy S, Maithri G, Ramya B, Pal S, Ganguly D, Talukdar A..  (2017)  Design and development of benzoxazole derivatives with toll-like receptor 9 antagonism.,  134  [PMID:28437629] [10.1016/j.ejmech.2017.03.086]

Source

Source(1):

• Scientific Literature