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

ID: ALA4525971

PubChem CID: 134603928

Max Phase: Preclinical

Molecular Formula: C26H26FN5O4

Molecular Weight: 491.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(Cc3ccc(-n4cccn4)cc3)c12

Standard InChI:  InChI=1S/C26H26FN5O4/c1-36-25-22-19(11-21(27)23(25)30-10-7-17(12-28)14-30)24(33)20(26(34)35)15-31(22)13-16-3-5-18(6-4-16)32-9-2-8-29-32/h2-6,8-9,11,15,17H,7,10,12-14,28H2,1H3,(H,34,35)/t17-/m0/s1

Standard InChI Key:  KXJSFHKTIWDXKT-KRWDZBQOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4525971

   ---

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: 491.52

Molecular Weight (Monoisotopic): 491.1969

AlogP: 2.87

#Rotatable Bonds: 7

Polar Surface Area: 115.61

Molecular Species: ZWITTERION

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.63

CX Basic pKa: 9.63

CX LogP: 0.28

CX LogD: 0.28

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.41

Np Likeness Score: -1.36

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