NA

ID: ALA4747375

PubChem CID: 162650136

Max Phase: Preclinical

Molecular Formula: C26H30FN7O4

Molecular Weight: 523.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCNC(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CC(O)C4)cc1n3n2

Standard InChI:  InChI=1S/C26H30FN7O4/c1-31-9-7-28-24(36)15-38-21-6-5-16(27)10-18(21)26(37)33-8-3-2-4-20(33)19-11-23-29-22(32-13-17(35)14-32)12-25(31)34(23)30-19/h5-6,10-12,17,20,35H,2-4,7-9,13-15H2,1H3,(H,28,36)/t20-/m0/s1

Standard InChI Key:  HGIJILGBDQCWNL-FQEVSTJZSA-N

Molfile:  

 
     RDKit          2D

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   38.4432  -20.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.4828  -19.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   41.7052  -19.0237    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.8537  -22.5677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 33  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4747375

   ---

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: 523.57

Molecular Weight (Monoisotopic): 523.2343

AlogP: 1.36

#Rotatable Bonds: 1

Polar Surface Area: 115.54

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.23

CX Basic pKa: 3.69

CX LogP: 1.63

CX LogD: 1.63

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.49

Np Likeness Score: -0.94

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