(S)-2-(3-((2-Aminoethyl)disulfaneyl)propoxy)-5-(2-((2-hydroxy-3-(4-(1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl)phenoxy)propyl)amino)ethoxy)benzamide

ID: ALA4576034

PubChem CID: 155564274

Max Phase: Preclinical

Molecular Formula: C28H36F3N5O5S2

Molecular Weight: 643.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(C(F)(F)F)nc1-c1ccc(OC[C@@H](O)CNCCOc2ccc(OCCCSSCCN)c(C(N)=O)c2)cc1

Standard InChI:  InChI=1S/C28H36F3N5O5S2/c1-36-17-25(28(29,30)31)35-27(36)19-3-5-21(6-4-19)41-18-20(37)16-34-10-12-39-22-7-8-24(23(15-22)26(33)38)40-11-2-13-42-43-14-9-32/h3-8,15,17,20,34,37H,2,9-14,16,18,32H2,1H3,(H2,33,38)/t20-/m0/s1

Standard InChI Key:  GMJGXEAJZMTGIE-FQEVSTJZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4576034

   ---

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: 643.75

Molecular Weight (Monoisotopic): 643.2110

AlogP: 3.72

#Rotatable Bonds: 19

Polar Surface Area: 146.88

Molecular Species: BASE

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.21

CX Basic pKa: 9.61

CX LogP: 2.71

CX LogD: -0.82

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.11

Np Likeness Score: -0.77

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