ID: ALA4642878

Max Phase: Preclinical

Molecular Formula: C29H28ClFN4O5

Molecular Weight: 567.02

Molecule Type: Unknown

Representations

Canonical SMILES:  CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/OCc4ccc(Cl)cc4)c4ccco4)CC3)cc21

Standard InChI:  InChI=1S/C29H28ClFN4O5/c1-2-34-16-22(29(37)38)28(36)21-14-23(31)26(15-25(21)34)35-11-9-33(10-12-35)17-24(27-4-3-13-39-27)32-40-18-19-5-7-20(30)8-6-19/h3-8,13-16H,2,9-12,17-18H2,1H3,(H,37,38)/b32-24-

Standard InChI Key:  DVPUHYBWNNQLLJ-TZHWMEPESA-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: 567.02

Molecular Weight (Monoisotopic): 566.1732

AlogP: 4.85

#Rotatable Bonds: 9

Polar Surface Area: 100.51

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.68

CX Basic pKa: 4.86

CX LogP: 4.45

CX LogD: 3.02

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -1.31

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