ID: ALA5185256

Max Phase: Preclinical

Molecular Formula: C29H28F2N4O2

Molecular Weight: 502.57

Representations

Canonical SMILES:  CCn1cc(C(=O)Nc2ccc(F)cc2)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21

Standard InChI:  InChI=1S/C29H28F2N4O2/c1-2-34-19-24(29(37)32-22-10-8-21(30)9-11-22)28(36)23-16-25(31)27(17-26(23)34)35-14-12-33(13-15-35)18-20-6-4-3-5-7-20/h3-11,16-17,19H,2,12-15,18H2,1H3,(H,32,37)

Standard InChI Key:  BLGCRYOGDMPFOA-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: 502.57

Molecular Weight (Monoisotopic): 502.2180

AlogP: 4.87

#Rotatable Bonds: 6

Polar Surface Area: 57.58

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.64

CX Basic pKa: 6.60

CX LogP: 5.13

CX LogD: 5.06

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.41

Np Likeness Score: -1.64

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