ID: ALA5277733

Max Phase: Preclinical

Molecular Formula: C29H29FN3O3PSe

Molecular Weight: 596.50

Representations

Canonical SMILES:  CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CP(=[Se])(c4ccccc4)c4ccccc4)CC3)cc21

Standard InChI:  InChI=1S/C29H29FN3O3PSe/c1-2-32-19-24(29(35)36)28(34)23-17-25(30)27(18-26(23)32)33-15-13-31(14-16-33)20-37(38,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,17-19H,2,13-16,20H2,1H3,(H,35,36)

Standard InChI Key:  ZSSRLBIRESWZIK-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: 596.50

Molecular Weight (Monoisotopic): 597.1096

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