ID: ALA4779491

Max Phase: Preclinical

Molecular Formula: C27H33FN8O3

Molecular Weight: 536.61

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCNC(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)cc1n3n2

Standard InChI:  InChI=1S/C27H33FN8O3/c1-33-11-8-30-25(37)16-39-22-6-5-17(28)12-19(22)27(38)35-9-3-2-4-21(35)20-13-24-31-23(14-26(33)36(24)32-20)34-10-7-18(29)15-34/h5-6,12-14,18,21H,2-4,7-11,15-16,29H2,1H3,(H,30,37)/t18-,21-/m0/s1

Standard InChI Key:  NBDMXVHNQMFVTJ-RXVVDRJESA-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: 1.72

#Rotatable Bonds: 1

Polar Surface Area: 121.33

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.33

CX Basic pKa: 9.83

CX LogP: 1.58

CX LogD: -0.75

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.48

Np Likeness Score: -1.06

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