3-[(dipentylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid

ID: ALA4798088

Chembl Id: CHEMBL4798088

PubChem CID: 146313859

Max Phase: Preclinical

Molecular Formula: C29H37FN4O4

Molecular Weight: 524.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCN(CCCCC)Cc1cc(C(=O)O)ccc1NC(=O)c1cc2cc(F)cc(NC)c2[nH]c1=O

Standard InChI:  InChI=1S/C29H37FN4O4/c1-4-6-8-12-34(13-9-7-5-2)18-21-14-19(29(37)38)10-11-24(21)32-27(35)23-16-20-15-22(30)17-25(31-3)26(20)33-28(23)36/h10-11,14-17,31H,4-9,12-13,18H2,1-3H3,(H,32,35)(H,33,36)(H,37,38)

Standard InChI Key:  DFZMJDOPWZIKHC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4798088

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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: 524.64

Molecular Weight (Monoisotopic): 524.2799

AlogP: 5.84

#Rotatable Bonds: 14

Polar Surface Area: 114.53

Molecular Species: ZWITTERION

HBA: 5

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.81

CX Basic pKa: 9.26

CX LogP: 2.64

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -1.14

References

1. Ushiyama F,Amada H,Mihara Y,Takeuchi T,Tanaka-Yamamoto N,Mima M,Kamitani M,Wada R,Tamura Y,Endo M,Masuko A,Takata I,Hitaka K,Sugiyama H,Ohtake N.  (2020)  Lead optimization of 8-(methylamino)-2-oxo-1,2-dihydroquinolines as bacterial type II topoisomerase inhibitors.,  28  (22): [PMID:33032189] [10.1016/j.bmc.2020.115776]

Source

Source(1):

• Scientific Literature