ID: ALA5291388

Max Phase: Preclinical

Molecular Formula: C30H35FN8O4S

Molecular Weight: 622.73

Representations

Canonical SMILES:  COc1cc(/C=N/n2c(-c3cn4c5c(c(N6CCN(C)CC6)c(F)cc5c3=O)OCC4C)nn(CN(C)C)c2=S)ccc1O

Standard InChI:  InChI=1S/C30H35FN8O4S/c1-18-16-43-28-25-20(13-22(31)26(28)36-10-8-35(4)9-11-36)27(41)21(15-37(18)25)29-33-38(17-34(2)3)30(44)39(29)32-14-19-6-7-23(40)24(12-19)42-5/h6-7,12-15,18,40H,8-11,16-17H2,1-5H3/b32-14+

Standard InChI Key:  YBPDZUZMUAXADJ-HIWRWHBISA-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: 622.73

Molecular Weight (Monoisotopic): 622.2486

AlogP: 3.36

#Rotatable Bonds: 7

Polar Surface Area: 105.52

Molecular Species: NEUTRAL

HBA: 13

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.58

CX Basic pKa: 6.11

CX LogP: 4.14

CX LogD: 4.12

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.25

Np Likeness Score: -0.63

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