(S)-7-(3-(aminomethyl)pyrrolidin-1-yl)-1-(biphenyl-4-ylmethyl)-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

ID: ALA4558064

PubChem CID: 134603873

Max Phase: Preclinical

Molecular Formula: C29H28FN3O4

Molecular Weight: 501.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(Cc3ccc(-c4ccccc4)cc3)c12

Standard InChI:  InChI=1S/C29H28FN3O4/c1-37-28-25-22(13-24(30)26(28)32-12-11-19(14-31)16-32)27(34)23(29(35)36)17-33(25)15-18-7-9-21(10-8-18)20-5-3-2-4-6-20/h2-10,13,17,19H,11-12,14-16,31H2,1H3,(H,35,36)/t19-/m0/s1

Standard InChI Key:  HUYYJFSFFKRECD-IBGZPJMESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4558064

   ---

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

Calculated Properties

Molecular Weight: 501.56

Molecular Weight (Monoisotopic): 501.2064

AlogP: 4.35

#Rotatable Bonds: 7

Polar Surface Area: 97.79

Molecular Species: ZWITTERION

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.75

CX Basic pKa: 9.63

CX LogP: 1.84

CX LogD: 1.84

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: -0.62

References

1. Delgado JL, Lentz SRC, Kulkarni CA, Chheda PR, Held HA, Hiasa H, Kerns RJ..  (2019)  Probing structural requirements for human topoisomerase I inhibition by a novel N1-Biphenyl fluoroquinolone.,  172  [PMID:30959322] [10.1016/j.ejmech.2019.03.040]

Source

Source(1):

• Scientific Literature