(4-Aminomethyl)-N-(3-(6-(3-(pyrrolidin-1-yl)propoxy)benzo[d]oxazol-2-yl)phenyl)-benzamide

ID: ALA4084216

PubChem CID: 137645168

Max Phase: Preclinical

Molecular Formula: C28H30N4O3

Molecular Weight: 470.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCc1ccc(C(=O)Nc2cccc(-c3nc4ccc(OCCCN5CCCC5)cc4o3)c2)cc1

Standard InChI:  InChI=1S/C28H30N4O3/c29-19-20-7-9-21(10-8-20)27(33)30-23-6-3-5-22(17-23)28-31-25-12-11-24(18-26(25)35-28)34-16-4-15-32-13-1-2-14-32/h3,5-12,17-18H,1-2,4,13-16,19,29H2,(H,30,33)

Standard InChI Key:  VMVCZHWEWHVJHV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4084216

   ---

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: 470.57

Molecular Weight (Monoisotopic): 470.2318

AlogP: 5.07

#Rotatable Bonds: 9

Polar Surface Area: 93.62

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.51

CX LogP: 3.89

CX LogD: 0.30

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -1.60

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