ID: ALA4633107

Max Phase: Preclinical

Molecular Formula: C30H28ClFN4O4S

Molecular Weight: 595.10

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)c1cn(C2CC2)c2cc(N3CCN(C/C(=N/OCc4ccc(Cl)cc4)c4cccs4)CC3)c(F)cc2c1=O

Standard InChI:  InChI=1S/C30H28ClFN4O4S/c31-20-5-3-19(4-6-20)18-40-33-25(28-2-1-13-41-28)17-34-9-11-35(12-10-34)27-15-26-22(14-24(27)32)29(37)23(30(38)39)16-36(26)21-7-8-21/h1-6,13-16,21H,7-12,17-18H2,(H,38,39)/b33-25-

Standard InChI Key:  AXUPZICERITNTB-IVQJCJPDSA-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: 595.10

Molecular Weight (Monoisotopic): 594.1504

AlogP: 5.63

#Rotatable Bonds: 9

Polar Surface Area: 87.37

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.69

CX Basic pKa: 4.94

CX LogP: 5.36

CX LogD: 3.97

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -1.34

References

1. Gao F, Zhang X, Wang T, Xiao J..  (2019)  Quinolone hybrids and their anti-cancer activities: An overview.,  165  [PMID:30660827] [10.1016/j.ejmech.2019.01.017]

Source

Source(1):

• Scientific Literature