NA

ID: ALA4758615

PubChem CID: 162657364

Max Phase: Preclinical

Molecular Formula: C27H33FN8O3

Molecular Weight: 536.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC1CN(c2cc3n4nc(cc4n2)[C@@H]2CCCCN2C(=O)c2cc(F)ccc2OCC(=O)NCCN3C)C1

Standard InChI:  InChI=1S/C27H33FN8O3/c1-29-18-14-34(15-18)23-13-26-33(2)10-8-30-25(37)16-39-22-7-6-17(28)11-19(22)27(38)35-9-4-3-5-21(35)20-12-24(31-23)36(26)32-20/h6-7,11-13,18,21,29H,3-5,8-10,14-16H2,1-2H3,(H,30,37)/t21-/m0/s1

Standard InChI Key:  DMHNHBINQSBFDO-NRFANRHFSA-N

Molfile:  

 
     RDKit          2D

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    4.6473  -12.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3074  -10.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3470  -10.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3002   -9.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2338  -13.9553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0
  3  6  2  0
  4  5  2  0
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  7  6  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 15 16  1  0
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 10 12  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 18  1  0
  4 18  1  0
  6 22  1  0
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 22 23  1  0
 17 24  1  0
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 24 26  2  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 25  1  0
 31 32  1  0
  1 33  1  0
 33 34  1  0
 28 35  1  0
 12 36  1  6
 32 37  1  0
 37  2  1  0
  2  1  1  0
  2 38  2  0
 20 39  1  0
 39 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4758615

   ---

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: 536.61

Molecular Weight (Monoisotopic): 536.2660

AlogP: 1.59

#Rotatable Bonds: 2

Polar Surface Area: 107.34

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.28

CX Basic pKa: 8.75

CX LogP: 1.95

CX LogD: 0.58

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.51

Np Likeness Score: -1.00

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