(2S,2'S)-3,3'-(((((Azanediylbis(methylene))bis(1H-1,2,3-triazole-4,1-diyl))bis(propane-3,1-diyl))bis(2,1-phenylene))bis(oxy))bis-(1-(isopropylamino)propan-2-ol)

ID: ALA4514723

PubChem CID: 155539613

Max Phase: Preclinical

Molecular Formula: C36H55N9O4

Molecular Weight: 677.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)NC[C@H](O)COc1ccccc1CCCn1cc(CNCc2cn(CCCc3ccccc3OC[C@@H](O)CNC(C)C)nn2)nn1

Standard InChI:  InChI=1S/C36H55N9O4/c1-27(2)38-21-33(46)25-48-35-15-7-5-11-29(35)13-9-17-44-23-31(40-42-44)19-37-20-32-24-45(43-41-32)18-10-14-30-12-6-8-16-36(30)49-26-34(47)22-39-28(3)4/h5-8,11-12,15-16,23-24,27-28,33-34,37-39,46-47H,9-10,13-14,17-22,25-26H2,1-4H3/t33-,34-/m0/s1

Standard InChI Key:  NBTZMFMFCAFRPY-HEVIKAOCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4514723

   ---

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: 677.90

Molecular Weight (Monoisotopic): 677.4377

AlogP: 2.90

#Rotatable Bonds: 24

Polar Surface Area: 156.43

Molecular Species: BASE

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.79

CX Basic pKa: 9.97

CX LogP: 3.67

CX LogD: -0.78

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.07

Np Likeness Score: -0.75

References

1. Gaiser BI, Danielsen M, Marcher-Rørsted E, Røpke Jørgensen K, Wróbel TM, Frykman M, Johansson H, Bräuner-Osborne H, Gloriam DE, Mathiesen JM, Sejer Pedersen D..  (2019)  Probing the Existence of a Metastable Binding Site at the β₂-Adrenergic Receptor with Homobivalent Bitopic Ligands.,  62  (17): [PMID:31298548] [10.1021/acs.jmedchem.9b00595]

Source

Source(1):

• Scientific Literature