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

ID: ALA4530266

PubChem CID: 155545790

Max Phase: Preclinical

Molecular Formula: C30H43N9O4

Molecular Weight: 593.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)NC[C@H](O)COc1ccccc1-n1cc(CNCc2cn(-c3ccccc3OC[C@@H](O)CNC(C)C)nn2)nn1

Standard InChI:  InChI=1S/C30H43N9O4/c1-21(2)32-15-25(40)19-42-29-11-7-5-9-27(29)38-17-23(34-36-38)13-31-14-24-18-39(37-35-24)28-10-6-8-12-30(28)43-20-26(41)16-33-22(3)4/h5-12,17-18,21-22,25-26,31-33,40-41H,13-16,19-20H2,1-4H3/t25-,26-/m0/s1

Standard InChI Key:  VBSMKEQICRNWJO-UIOOFZCWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4530266

   ---

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: 593.73

Molecular Weight (Monoisotopic): 593.3438

AlogP: 1.61

#Rotatable Bonds: 18

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: 2.07

CX LogD: -2.38

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.11

Np Likeness Score: -0.80

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