ID: ALA4753413

Max Phase: Preclinical

Molecular Formula: C26H32FN7O2

Molecular Weight: 493.59

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCNCCOc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)cc1n3n2

Standard InChI:  InChI=1S/C26H32FN7O2/c1-31-13-8-28-9-14-36-22-7-6-18(27)15-19(22)26(35)33-12-3-2-5-21(33)20-16-24-29-23(32-10-4-11-32)17-25(31)34(24)30-20/h6-7,15-17,21,28H,2-5,8-14H2,1H3/t21-/m0/s1

Standard InChI Key:  PDUPJNVSFYJINX-NRFANRHFSA-N

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

Properties

Molecular Weight: 493.59

Molecular Weight (Monoisotopic): 493.2602

AlogP: 2.86

#Rotatable Bonds: 1

Polar Surface Area: 78.24

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.08

CX LogP: 3.06

CX LogD: 1.38

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.56

Np Likeness Score: -1.13

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