N,N'-(Propane-1,3-diyl)bis(4-(2-((S)-2-hydroxy-3-(isopropylamino)propoxy)phenyl)butanamide)

ID: ALA4584173

PubChem CID: 155565922

Max Phase: Preclinical

Molecular Formula: C35H56N4O6

Molecular Weight: 628.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)NC[C@H](O)COc1ccccc1CCCC(=O)NCCCNC(=O)CCCc1ccccc1OC[C@@H](O)CNC(C)C

Standard InChI:  InChI=1S/C35H56N4O6/c1-26(2)38-22-30(40)24-44-32-16-7-5-12-28(32)14-9-18-34(42)36-20-11-21-37-35(43)19-10-15-29-13-6-8-17-33(29)45-25-31(41)23-39-27(3)4/h5-8,12-13,16-17,26-27,30-31,38-41H,9-11,14-15,18-25H2,1-4H3,(H,36,42)(H,37,43)/t30-,31-/m0/s1

Standard InChI Key:  CEWLLKDQQHYNFQ-CONSDPRKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4584173

   ---

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: 628.86

Molecular Weight (Monoisotopic): 628.4200

AlogP: 3.13

#Rotatable Bonds: 24

Polar Surface Area: 141.18

Molecular Species: BASE

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.77

CX Basic pKa: 9.97

CX LogP: 2.96

CX LogD: -1.49

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.10

Np Likeness Score: -0.34

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