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

ID: ALA4443911

PubChem CID: 155516656

Max Phase: Preclinical

Molecular Formula: C27H34F3N5O5S2

Molecular Weight: 629.73

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H34F3N5O5S2/c1-35-16-24(27(28,29)30)34-26(35)18-2-4-20(5-3-18)40-17-19(36)15-33-9-10-38-21-6-7-23(22(14-21)25(32)37)39-11-13-42-41-12-8-31/h2-7,14,16,19,33,36H,8-13,15,17,31H2,1H3,(H2,32,37)/t19-/m0/s1

Standard InChI Key:  VFIGQPOLOHYAJG-IBGZPJMESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4443911

   ---

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: 629.73

Molecular Weight (Monoisotopic): 629.1953

AlogP: 3.33

#Rotatable Bonds: 18

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: 13.20

CX Basic pKa: 9.61

CX LogP: 2.42

CX LogD: -1.11

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.12

Np Likeness Score: -0.78

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