ID: ALA4761881

Max Phase: Preclinical

Molecular Formula: C26H31FN6O4S

Molecular Weight: 542.64

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCS(=O)(=O)CCOc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)cc1n3n2

Standard InChI:  InChI=1S/C26H31FN6O4S/c1-30-11-13-38(35,36)14-12-37-22-7-6-18(27)15-19(22)26(34)32-10-3-2-5-21(32)20-16-24-28-23(31-8-4-9-31)17-25(30)33(24)29-20/h6-7,15-17,21H,2-5,8-14H2,1H3/t21-/m0/s1

Standard InChI Key:  ADNWHNZKDJRHDA-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: 542.64

Molecular Weight (Monoisotopic): 542.2112

AlogP: 2.69

#Rotatable Bonds: 1

Polar Surface Area: 100.35

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.94

CX LogP: 2.25

CX LogD: 2.25

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.46

Np Likeness Score: -1.42

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