NA

ID: ALA4782630

PubChem CID: 154970011

Max Phase: Preclinical

Molecular Formula: C27H31F4N7O2

Molecular Weight: 561.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCNC(C(F)(F)F)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)cc1n3n2

Standard InChI:  InChI=1S/C27H31F4N7O2/c1-35-12-8-32-22(27(29,30)31)16-40-21-7-6-17(28)13-18(21)26(39)37-11-3-2-5-20(37)19-14-24-33-23(36-9-4-10-36)15-25(35)38(24)34-19/h6-7,13-15,20,22,32H,2-5,8-12,16H2,1H3/t20-,22?/m0/s1

Standard InChI Key:  VMLBTAQGLPMCIG-AIBWNMTMSA-N

Molfile:  

 
     RDKit          2D

 41 46  0  0  0  0  0  0  0  0999 V2000
   23.3354   -5.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3354   -5.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0406   -6.3270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0406   -4.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7459   -5.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7504   -5.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5300   -6.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0073   -5.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5227   -4.8483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8222   -5.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2335   -6.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0471   -6.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4556   -5.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0443   -4.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2245   -4.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6290   -6.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8393   -6.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6290   -6.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4186   -7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0406   -3.8755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3329   -3.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8127   -4.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2181   -3.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9955   -4.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0350   -3.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4403   -2.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0285   -1.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2071   -1.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8055   -2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9883   -2.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5463   -2.1082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1476   -2.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6073   -3.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2575   -2.6633    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.4060   -6.2074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3494   -3.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2256   -2.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8343   -1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6108   -1.9998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.6664   -0.9456    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.4101   -1.1598    0.0000 F   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
 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
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4782630

   ---

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: 561.58

Molecular Weight (Monoisotopic): 561.2475

AlogP: 3.80

#Rotatable Bonds: 1

Polar Surface Area: 78.24

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.44

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.45

Np Likeness Score: -0.98

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