ID: ALA5177761

Max Phase: Preclinical

Molecular Formula: C26H30FN5O3

Molecular Weight: 479.56

Representations

Canonical SMILES:  CCn1cc(C(=O)Nc2ccc(C(=O)NC(C)C)cc2)c(=O)c2cc(F)c(N3CCNCC3)cc21

Standard InChI:  InChI=1S/C26H30FN5O3/c1-4-31-15-20(26(35)30-18-7-5-17(6-8-18)25(34)29-16(2)3)24(33)19-13-21(27)23(14-22(19)31)32-11-9-28-10-12-32/h5-8,13-16,28H,4,9-12H2,1-3H3,(H,29,34)(H,30,35)

Standard InChI Key:  VABZGBOOAQEKKP-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: 479.56

Molecular Weight (Monoisotopic): 479.2333

AlogP: 2.96

#Rotatable Bonds: 6

Polar Surface Area: 95.47

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.90

CX Basic pKa: 8.67

CX LogP: 2.73

CX LogD: 1.43

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.51

Np Likeness Score: -1.45

References

1. Xi XX, Hei YY, Guo Y, Zhao HY, Xin M, Lu S, Jiang C, Zhang SQ..  (2022)  Identification of benzamides derivatives of norfloxacin as promising microRNA-21 inhibitors via repressing its transcription.,  66  [PMID:35561631] [10.1016/j.bmc.2022.116803]

Source

Source(1):

• Scientific Literature