ID: ALA4758615

Max Phase: Preclinical

Molecular Formula: C27H33FN8O3

Molecular Weight: 536.61

Molecule Type: Unknown

Representations

Canonical SMILES:  CNC1CN(c2cc3n4nc(cc4n2)[C@@H]2CCCCN2C(=O)c2cc(F)ccc2OCC(=O)NCCN3C)C1

Standard InChI:  InChI=1S/C27H33FN8O3/c1-29-18-14-34(15-18)23-13-26-33(2)10-8-30-25(37)16-39-22-7-6-17(28)11-19(22)27(38)35-9-4-3-5-21(35)20-12-24(31-23)36(26)32-20/h6-7,11-13,18,21,29H,3-5,8-10,14-16H2,1-2H3,(H,30,37)/t21-/m0/s1

Standard InChI Key:  DMHNHBINQSBFDO-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: 536.61

Molecular Weight (Monoisotopic): 536.2660

AlogP: 1.59

#Rotatable Bonds: 2

Polar Surface Area: 107.34

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.28

CX Basic pKa: 8.75

CX LogP: 1.95

CX LogD: 0.58

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.51

Np Likeness Score: -1.00

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