3-(pyridin-3-yl)-N-(6-(2-(3,4,5-trimethoxyphenyl)acetamido)hexyl)benzamide

ID: ALA4872893

PubChem CID: 164619485

Max Phase: Preclinical

Molecular Formula: C29H35N3O5

Molecular Weight: 505.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(CC(=O)NCCCCCCNC(=O)c2cccc(-c3cccnc3)c2)cc(OC)c1OC

Standard InChI:  InChI=1S/C29H35N3O5/c1-35-25-16-21(17-26(36-2)28(25)37-3)18-27(33)31-14-6-4-5-7-15-32-29(34)23-11-8-10-22(19-23)24-12-9-13-30-20-24/h8-13,16-17,19-20H,4-7,14-15,18H2,1-3H3,(H,31,33)(H,32,34)

Standard InChI Key:  XRYNDGDTJMAKRS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4872893

   ---

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: 505.62

Molecular Weight (Monoisotopic): 505.2577

AlogP: 4.42

#Rotatable Bonds: 14

Polar Surface Area: 98.78

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.72

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -0.74

References

1. Zhou Y, Shen W, Peng J, Deng Y, Li X..  (2021)  Identification of isoform/domain-selective fragments from the selection of DNA-encoded dynamic library.,  45  [PMID:34364223] [10.1016/j.bmc.2021.116328]

Source

Source(1):

• Scientific Literature