N,N'-(4,4'-(4,4'-(1,3-phenylene)bis(1H-1,2,3-triazole-4,1-diyl))bis(4,1-phenylene))bis(3-(pyrrolidin-1-yl)propanamide)

ID: ALA4476641

PubChem CID: 15946460

Max Phase: Preclinical

Molecular Formula: C36H40N10O2

Molecular Weight: 644.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCN1CCCC1)Nc1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(NC(=O)CCN6CCCC6)cc5)nn4)c3)nn2)cc1

Standard InChI:  InChI=1S/C36H40N10O2/c47-35(16-22-43-18-1-2-19-43)37-29-8-12-31(13-9-29)45-25-33(39-41-45)27-6-5-7-28(24-27)34-26-46(42-40-34)32-14-10-30(11-15-32)38-36(48)17-23-44-20-3-4-21-44/h5-15,24-26H,1-4,16-23H2,(H,37,47)(H,38,48)

Standard InChI Key:  GVZWJDRXVVYKRH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4476641

   3-pyrrolidin-1-yl-N-[4-[4-[3-[1-[4-(3-pyrrolidin-1-ylpropanoylamino)phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]propanamide

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: 644.78

Molecular Weight (Monoisotopic): 644.3336

AlogP: 5.03

#Rotatable Bonds: 12

Polar Surface Area: 126.10

Molecular Species: BASE

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 9.76

CX LogP: 4.99

CX LogD: 0.90

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.19

Np Likeness Score: -1.23

References

1. Prasher P, Sharma M..  (2019)  Tailored therapeutics based on 1,2,3-1H-triazoles: a mini review.,  10  (8): [PMID:31534652] [10.1039/C9MD00218A]

Source

Source(1):

• Scientific Literature