NA

ID: ALA4755451

PubChem CID: 162655224

Max Phase: Preclinical

Molecular Formula: C27H33N7O3

Molecular Weight: 503.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)C(=O)N1CCCCC1c1cc3nc(N4CCC4)cc(n3n1)N(C)CCNC(=O)CO2

Standard InChI:  InChI=1S/C27H33N7O3/c1-18-7-8-22-19(14-18)27(36)33-12-4-3-6-21(33)20-15-24-29-23(32-10-5-11-32)16-26(34(24)30-20)31(2)13-9-28-25(35)17-37-22/h7-8,14-16,21H,3-6,9-13,17H2,1-2H3,(H,28,35)

Standard InChI Key:  LLKRASBCVFNFJD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.9503  -11.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624  -12.0839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624  -10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3745  -10.8505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3789  -11.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1616  -11.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6409  -11.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1543  -10.5924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4613  -11.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1104  -11.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6951  -10.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8675  -10.5316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4517   -9.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610   -9.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6267   -9.8226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8492   -7.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6187   -8.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9479   -9.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383  -12.0864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4412  -11.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2287  -12.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0260  -12.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1994   -7.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9552   -6.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9687   -8.4206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6045   -8.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6379   -9.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6586   -9.6088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  2  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  8 10  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
 23 24  1  0
  4 37  1  0
 37 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 26  1  0
  2 26  1  0
 20 30  1  0
 24 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4755451

   ---

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: 503.61

Molecular Weight (Monoisotopic): 503.2645

AlogP: 2.56

#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: 13.52

CX Basic pKa: 3.74

CX LogP: 2.69

CX LogD: 2.69

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.55

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