(S)-1-((4-(2-((2-Aminoethyl)disulfanyl)ethoxy)-3-methoxyphenethyl)amino)-3-(4-(1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl)phenoxy)propan-2-ol

ID: ALA4450085

PubChem CID: 155521165

Max Phase: Preclinical

Molecular Formula: C27H35F3N4O4S2

Molecular Weight: 600.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(CCNC[C@H](O)COc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)ccc1OCCSSCCN

Standard InChI:  InChI=1S/C27H35F3N4O4S2/c1-34-17-25(27(28,29)30)33-26(34)20-4-6-22(7-5-20)38-18-21(35)16-32-11-9-19-3-8-23(24(15-19)36-2)37-12-14-40-39-13-10-31/h3-8,15,17,21,32,35H,9-14,16,18,31H2,1-2H3/t21-/m0/s1

Standard InChI Key:  CGBTUHCDUMYYPF-NRFANRHFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4450085

   ---

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: 600.73

Molecular Weight (Monoisotopic): 600.2052

AlogP: 4.41

#Rotatable Bonds: 17

Polar Surface Area: 103.79

Molecular Species: BASE

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.79

CX LogP: 3.78

CX LogD: -0.26

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.15

Np Likeness Score: -0.59

References

1. Schwalbe T, Huebner H, Gmeiner P..  (2019)  Development of covalent antagonists for β1- and β2-adrenergic receptors.,  27  (13): [PMID:31151791] [10.1016/j.bmc.2019.05.034]

Source

Source(1):

• Scientific Literature