ID: ALA4757367

Max Phase: Preclinical

Molecular Formula: C26H30FN7O3

Molecular Weight: 507.57

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCNC(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(C4CNC4)cc1n3n2

Standard InChI:  InChI=1S/C26H30FN7O3/c1-32-9-7-29-24(35)15-37-22-6-5-17(27)10-18(22)26(36)33-8-3-2-4-21(33)20-11-23-30-19(16-13-28-14-16)12-25(32)34(23)31-20/h5-6,10-12,16,21,28H,2-4,7-9,13-15H2,1H3,(H,29,35)/t21-/m0/s1

Standard InChI Key:  GKKHEDBJSODSRQ-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: 507.57

Molecular Weight (Monoisotopic): 507.2394

AlogP: 1.87

#Rotatable Bonds: 1

Polar Surface Area: 104.10

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.32

CX Basic pKa: 9.57

CX LogP: 1.38

CX LogD: -0.76

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.52

Np Likeness Score: -0.86

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