(18aS)-13-(Azetidin-1-yl)-2-fluoro-11-methyl-8,9, 10,11,19, 20,21,22-octahydro-18aH,24H-18,15-(metheno)pyrido[2,1]pyrimido[6, 1-h][1,4,7,9,10,13] benzaxapentaazacyclohexadecine-7,24(6H)-dione

ID: ALA4750881

PubChem CID: 162651507

Max Phase: Preclinical

Molecular Formula: C26H30FN7O3

Molecular Weight: 507.57

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H30FN7O3/c1-31-12-8-28-24(35)16-37-21-7-6-17(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:  LHZFKDPPNHBQLI-FQEVSTJZSA-N

Molfile:  

 
     RDKit          2D

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 37 38  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4750881

   ---

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: 13.31

CX Basic pKa: 3.74

CX LogP: 2.32

CX LogD: 2.32

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.54

Np Likeness Score: -1.17

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