ID: ALA5290594

Max Phase: Preclinical

Molecular Formula: C30H29FN3O3PSe

Molecular Weight: 608.51

Representations

Canonical SMILES:  O=C(O)c1cn(C2CC2)c2cc(N3CCN(CP(=[Se])(c4ccccc4)c4ccccc4)CC3)c(F)cc2c1=O

Standard InChI:  InChI=1S/C30H29FN3O3PSe/c31-26-17-24-27(34(21-11-12-21)19-25(29(24)35)30(36)37)18-28(26)33-15-13-32(14-16-33)20-38(39,22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,17-19,21H,11-16,20H2,(H,36,37)

Standard InChI Key:  YKJCQECMWDLBQJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 608.51

Molecular Weight (Monoisotopic): 609.1096

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Ahadi H, Emami S..  (2020)  Modification of 7-piperazinylquinolone antibacterials to promising anticancer lead compounds: Synthesis and in vitro studies.,  187  [PMID:31881454] [10.1016/j.ejmech.2019.111970]

Source

Source(1):

• Scientific Literature