(S)-4-(2-(2-Hydroxy-3-(isopropylamino)propoxy)phenyl)-N-(2-(4-phenylbutanamido)ethyl)butanamide

ID: ALA4515576

PubChem CID: 155539979

Max Phase: Preclinical

Molecular Formula: C28H41N3O4

Molecular Weight: 483.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)NC[C@H](O)COc1ccccc1CCCC(=O)NCCNC(=O)CCCc1ccccc1

Standard InChI:  InChI=1S/C28H41N3O4/c1-22(2)31-20-25(32)21-35-26-15-7-6-13-24(26)14-9-17-28(34)30-19-18-29-27(33)16-8-12-23-10-4-3-5-11-23/h3-7,10-11,13,15,22,25,31-32H,8-9,12,14,16-21H2,1-2H3,(H,29,33)(H,30,34)/t25-/m0/s1

Standard InChI Key:  VDCQVPMVSIZVRR-VWLOTQADSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4515576

   ---

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: 483.65

Molecular Weight (Monoisotopic): 483.3097

AlogP: 3.00

#Rotatable Bonds: 17

Polar Surface Area: 99.69

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.67

CX LogP: 3.28

CX LogD: 1.06

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: -0.45

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