ID: ALA4638968

Max Phase: Preclinical

Molecular Formula: C29H29FN4O5

Molecular Weight: 532.57

Molecule Type: Unknown

Representations

Canonical SMILES:  CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/OCc4ccccc4)c4ccco4)CC3)cc21

Standard InChI:  InChI=1S/C29H29FN4O5/c1-2-33-17-22(29(36)37)28(35)21-15-23(30)26(16-25(21)33)34-12-10-32(11-13-34)18-24(27-9-6-14-38-27)31-39-19-20-7-4-3-5-8-20/h3-9,14-17H,2,10-13,18-19H2,1H3,(H,36,37)/b31-24-

Standard InChI Key:  FYMPHXVQQVFRRV-QLTSDVKISA-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: 532.57

Molecular Weight (Monoisotopic): 532.2122

AlogP: 4.19

#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: 4.87

CX LogP: 3.85

CX LogD: 2.41

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: -1.20

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