(1-(6-Amino-3,5-difluoropyridin-2-yl)-7-(3-(aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl)-8-chloro-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

ID: ALA3798510

Chembl Id: CHEMBL3798510

PubChem CID: 127046402

Max Phase: Preclinical

Molecular Formula: C21H18ClF3N6O4

Molecular Weight: 510.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4nc(N)c(F)cc4F)c3c2Cl)CC1CN

Standard InChI:  InChI=1S/C21H18ClF3N6O4/c1-35-29-14-7-30(5-8(14)4-26)17-11(23)2-9-16(15(17)22)31(6-10(18(9)32)21(33)34)20-13(25)3-12(24)19(27)28-20/h2-3,6,8H,4-5,7,26H2,1H3,(H2,27,28)(H,33,34)/b29-14+

Standard InChI Key:  OHBIMLAOASDJEH-IPPBACCNSA-N

Alternative Forms

1. Parent:

   

   ALA3798510

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 510.86

Molecular Weight (Monoisotopic): 510.1030

AlogP: 2.13

#Rotatable Bonds: 5

Polar Surface Area: 149.06

Molecular Species: ZWITTERION

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.17

CX Basic pKa: 9.23

CX LogP: 0.39

CX LogD: 0.39

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: -0.40

References

1. Huang J, Wang M, Wang B, Wu Z, Liu M, Feng L, Zhang J, Li X, Yang Y, Lu Y..  (2016)  Synthesis, antimycobacterial and antibacterial activity of 1-(6-amino-3,5-difluoropyridin-2-yl)fluoroquinolone derivatives containing an oxime functional moiety.,  26  (9): [PMID:27020299] [10.1016/j.bmcl.2016.03.050]

Source

Source(1):

• Scientific Literature