ID: ALA4752460

Max Phase: Preclinical

Molecular Formula: C27H32FN7O3

Molecular Weight: 521.60

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(C)c2cc(N3CCC3)nc3cc(nn23)[C@@H]2CCCCN2C(=O)c2cc(F)ccc2OCC1=O

Standard InChI:  InChI=1S/C27H32FN7O3/c1-31-12-13-32(2)26(36)17-38-22-8-7-18(28)14-19(22)27(37)34-11-4-3-6-21(34)20-15-24-29-23(33-9-5-10-33)16-25(31)35(24)30-20/h7-8,14-16,21H,3-6,9-13,17H2,1-2H3/t21-/m0/s1

Standard InChI Key:  AOCKQJYVQIFDFU-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: 521.60

Molecular Weight (Monoisotopic): 521.2551

AlogP: 2.73

#Rotatable Bonds: 1

Polar Surface Area: 86.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.74

CX LogP: 2.54

CX LogD: 2.54

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.49

Np Likeness Score: -1.16

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