ID: ALA4751254

Max Phase: Preclinical

Molecular Formula: C27H32FN7O3

Molecular Weight: 521.60

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCNC(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc([C@H]4C[C@H](N)C4)cc1n3n2

Standard InChI:  InChI=1S/C27H32FN7O3/c1-33-9-7-30-25(36)15-38-23-6-5-17(28)12-19(23)27(37)34-8-3-2-4-22(34)21-13-24-31-20(16-10-18(29)11-16)14-26(33)35(24)32-21/h5-6,12-14,16,18,22H,2-4,7-11,15,29H2,1H3,(H,30,36)/t16-,18-,22-/m0/s1

Standard InChI Key:  XTQFQCDOONDMIK-ZJBJCVSYSA-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: 2.39

#Rotatable Bonds: 1

Polar Surface Area: 118.09

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.31

CX Basic pKa: 10.06

CX LogP: 1.59

CX LogD: -0.92

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.50

Np Likeness Score: -0.77

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