1-cyclopropyl-6-fluoro-8-methoxy-7-((4aR,7aR)-1-((4-nitrophenyl)sulfonyl)hexahydro-1H-pyrrolo[3,4-b]pyridin-6(2H)-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

ID: ALA5273654

Chembl Id: CHEMBL5273654

Max Phase: Preclinical

Molecular Formula: C27H27FN4O8S

Molecular Weight: 586.60

Names and Identifiers

Canonical SMILES:  COc1c(N2C[C@H]3CCCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12

Standard InChI:  InChI=1S/C27H27FN4O8S/c1-40-26-23-19(25(33)20(27(34)35)13-30(23)16-4-5-16)11-21(28)24(26)29-12-15-3-2-10-31(22(15)14-29)41(38,39)18-8-6-17(7-9-18)32(36)37/h6-9,11,13,15-16,22H,2-5,10,12,14H2,1H3,(H,34,35)/t15-,22+/m1/s1

Standard InChI Key:  DZDHDOUBMHFHKK-QRQCRPRQSA-N

Alternative Forms

1. Parent:

   

   ALA5273654

   ---

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

Calculated Properties

Molecular Weight: 586.60

Molecular Weight (Monoisotopic): 586.1534

AlogP: 3.38

#Rotatable Bonds: 7

Polar Surface Area: 152.29

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.80

CX Basic pKa:

CX LogP: 3.13

CX LogD: 1.52

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.32

Np Likeness Score: -0.90

References

1. Jia Y, Zhao L..  (2021)  The antibacterial activity of fluoroquinolone derivatives: An update (2018-2021).,  224  [PMID:34365130] [10.1016/j.ejmech.2021.113741]

Source

Source(1):

• Scientific Literature