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

ID: ALA5290069

Chembl Id: CHEMBL5290069

Max Phase: Preclinical

Molecular Formula: C27H27BrFN3O6S

Molecular Weight: 620.50

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H27BrFN3O6S/c1-38-26-23-19(25(33)20(27(34)35)13-31(23)17-6-7-17)11-21(29)24(26)30-12-15-3-2-10-32(22(15)14-30)39(36,37)18-8-4-16(28)5-9-18/h4-5,8-9,11,13,15,17,22H,2-3,6-7,10,12,14H2,1H3,(H,34,35)/t15-,22+/m1/s1

Standard InChI Key:  YWIBAXQTDLKUKH-QRQCRPRQSA-N

Alternative Forms

1. Parent:

   

   ALA5290069

   ---

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: 620.50

Molecular Weight (Monoisotopic): 619.0788

AlogP: 4.23

#Rotatable Bonds: 6

Polar Surface Area: 109.15

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.80

CX Basic pKa:

CX LogP: 3.95

CX LogD: 2.35

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.44

Np Likeness Score: -0.76

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