NA

ID: ALA4746117

PubChem CID: 162648305

Max Phase: Preclinical

Molecular Formula: C25H30FN7O4S

Molecular Weight: 543.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCNS(=O)(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)cc1n3n2

Standard InChI:  InChI=1S/C25H30FN7O4S/c1-30-12-8-27-38(35,36)16-37-21-7-6-17(26)13-18(21)25(34)32-11-3-2-5-20(32)19-14-23-28-22(31-9-4-10-31)15-24(30)33(23)29-19/h6-7,13-15,20,27H,2-5,8-12,16H2,1H3/t20-/m0/s1

Standard InChI Key:  NIKVMOHYWLMWAV-FQEVSTJZSA-N

Molfile:  

 
     RDKit          2D

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   29.0099  -10.2739    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.1584  -13.8180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1018  -10.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4746117

   ---

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: 543.63

Molecular Weight (Monoisotopic): 543.2064

AlogP: 2.15

#Rotatable Bonds: 1

Polar Surface Area: 112.38

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.77

CX Basic pKa: 3.74

CX LogP: 2.05

CX LogD: 2.05

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.50

Np Likeness Score: -1.07

References

1. Yamaguchi-Sasaki T,Kawaguchi T,Okada A,Tokura S,Tanaka-Yamamoto N,Takeuchi T,Ogata Y,Takahashi R,Kurimoto-Tsuruta R,Tamaoki T,Sugaya Y,Abe-Kumasaka T,Arikawa K,Yoshida I,Sugiyama H,Kanuma K,Yoshinaga M.  (2020)  Discovery of a potent dual inhibitor of wild-type and mutant respiratory syncytial virus fusion proteins through the modulation of atropisomer interconversion properties.,  28  (24): [PMID:33190073] [10.1016/j.bmc.2020.115818]

Source

Source(1):

• Scientific Literature