ID: ALA2152856

Max Phase: Preclinical

Molecular Formula: C21H24FN6Na2O6P

Molecular Weight: 508.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)OP(=O)([O-])[O-])nc3)c(F)c([C@H]3CCCO3)c2[nH]1.[Na+].[Na+]

Standard InChI:  InChI=1S/C21H26FN6O6P.2Na/c1-4-23-20(29)28-19-26-13-8-12(16(22)15(17(13)27-19)14-6-5-7-33-14)11-9-24-18(25-10-11)21(2,3)34-35(30,31)32;;/h8-10,14H,4-7H2,1-3H3,(H2,30,31,32)(H3,23,26,27,28,29);;/q;2*+1/p-2/t14-;;/m1../s1

Standard InChI Key:  BSOLRSNBVIVVMJ-FMOMHUKBSA-L

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

Properties

Molecular Weight: 508.45

Molecular Weight (Monoisotopic): 508.1635

AlogP: 3.50

#Rotatable Bonds: 7

Polar Surface Area: 171.58

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.35

CX Basic pKa: 2.40

CX LogP: 0.90

CX LogD: -1.22

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -0.64

References

1. Abdel-Magid AF..  (2012)  Combatting Drug-Resistant Bacteria with Gyrase and Topoisomerase IV Inhibitors: Patent Highlight.,  3  (10): [PMID:24900376] [10.1021/ml300234y]

Source

Source(1):

• Scientific Literature