NA

ID: ALA4742185

PubChem CID: 154970041

Max Phase: Preclinical

Molecular Formula: C26H30FN7O3

Molecular Weight: 507.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CC(=O)NCCOc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)cc1n3n2

Standard InChI:  InChI=1S/C26H30FN7O3/c1-31-16-24(35)28-8-12-37-21-7-6-17(27)13-18(21)26(36)33-11-3-2-5-20(33)19-14-23-29-22(32-9-4-10-32)15-25(31)34(23)30-19/h6-7,13-15,20H,2-5,8-12,16H2,1H3,(H,28,35)/t20-/m0/s1

Standard InChI Key:  XIIKHHWEUPXXNS-FQEVSTJZSA-N

Molfile:  

 
     RDKit          2D

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   13.4754  -22.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1807  -22.4397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1807  -20.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8860  -21.2181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8905  -22.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6700  -22.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1473  -21.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6627  -20.9610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1872  -22.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1843  -20.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3645  -20.9054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7690  -22.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9794  -22.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7690  -23.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1356  -20.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5804  -18.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1685  -18.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9455  -18.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1284  -18.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3976  -18.7760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5461  -22.3201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4895  -19.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4754  -19.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  2  3  2  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  6  7  2  0
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 12 13  1  0
 13 14  1  0
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  8 10  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 16  1  0
  2 16  1  0
  4 20  1  0
 20 33  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 23  1  0
 29 30  1  0
 31 32  1  0
 32 33  1  0
 26 34  1  0
 10 35  1  6
 30 36  1  0
 36 37  1  0
 37 31  1  0
 32 38  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4742185

   ---

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: 507.57

Molecular Weight (Monoisotopic): 507.2394

AlogP: 2.39

#Rotatable Bonds: 1

Polar Surface Area: 95.31

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.49

CX Basic pKa: 3.67

CX LogP: 2.32

CX LogD: 2.32

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.54

Np Likeness Score: -1.22

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