ID: ALA4875112

Max Phase: Preclinical

Molecular Formula: C13H12Br2N2O3

Molecular Weight: 404.06

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1c(Br)cc2nc3n(c2c1Br)[C@H]1OC[C@@H](O)[C@H]1OC3

Standard InChI:  InChI=1S/C13H12Br2N2O3/c1-5-6(14)2-7-11(10(5)15)17-9(16-7)4-19-12-8(18)3-20-13(12)17/h2,8,12-13,18H,3-4H2,1H3/t8-,12-,13+/m1/s1

Standard InChI Key:  BTDCRMKPLOPIPN-WQHBLYJGSA-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: 404.06

Molecular Weight (Monoisotopic): 401.9215

AlogP: 2.66

#Rotatable Bonds: 0

Polar Surface Area: 56.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.28

CX Basic pKa: 4.22

CX LogP: 2.85

CX LogD: 2.85

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: 0.22

References

1. Huo X, Hou D, Wang H, He B, Fang J, Meng Y, Liu L, Wei Z, Wang Z, Liu FW..  (2021)  Design, synthesis, in vitro and in vivo anti-respiratory syncytial virus (RSV) activity of novel oxizine fused benzimidazole derivatives.,  224  [PMID:34256126] [10.1016/j.ejmech.2021.113684]

Source

Source(1):

• Scientific Literature