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

ID: ALA4532142

PubChem CID: 155546387

Max Phase: Preclinical

Molecular Formula: C29H43N3O5

Molecular Weight: 513.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1CCCC(=O)NCCNC(=O)CCCc1ccccc1OC[C@@H](O)CNC(C)C

Standard InChI:  InChI=1S/C29H43N3O5/c1-22(2)32-20-25(33)21-37-27-15-7-5-11-24(27)13-9-17-29(35)31-19-18-30-28(34)16-8-12-23-10-4-6-14-26(23)36-3/h4-7,10-11,14-15,22,25,32-33H,8-9,12-13,16-21H2,1-3H3,(H,30,34)(H,31,35)/t25-/m0/s1

Standard InChI Key:  AWAWTXAIDXZJMM-VWLOTQADSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4532142

   ---

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: 513.68

Molecular Weight (Monoisotopic): 513.3203

AlogP: 3.01

#Rotatable Bonds: 18

Polar Surface Area: 108.92

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.67

CX LogP: 3.13

CX LogD: 0.90

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: -0.41

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