ID: ALA4782630

Max Phase: Preclinical

Molecular Formula: C27H31F4N7O2

Molecular Weight: 561.58

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCNC(C(F)(F)F)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)cc1n3n2

Standard InChI:  InChI=1S/C27H31F4N7O2/c1-35-12-8-32-22(27(29,30)31)16-40-21-7-6-17(28)13-18(21)26(39)37-11-3-2-5-20(37)19-14-24-33-23(36-9-4-10-36)15-25(35)38(24)34-19/h6-7,13-15,20,22,32H,2-5,8-12,16H2,1H3/t20-,22?/m0/s1

Standard InChI Key:  VMLBTAQGLPMCIG-AIBWNMTMSA-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: 561.58

Molecular Weight (Monoisotopic): 561.2475

AlogP: 3.80

#Rotatable Bonds: 1

Polar Surface Area: 78.24

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.44

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.45

Np Likeness Score: -0.98

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