ID: ALA4780174

Max Phase: Preclinical

Molecular Formula: C33H39FN4O12

Molecular Weight: 702.69

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](NC(=O)c2cn(C3CC3)c3cc(N4CCN(C(C)=O)CC4)c(F)cc3c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

Standard InChI:  InChI=1S/C33H39FN4O12/c1-16(39)36-8-10-37(11-9-36)26-13-25-22(12-24(26)34)29(44)23(14-38(25)21-6-7-21)32(45)35-28-31(48-19(4)42)30(47-18(3)41)27(15-46-17(2)40)50-33(28)49-20(5)43/h12-14,21,27-28,30-31,33H,6-11,15H2,1-5H3,(H,35,45)/t27-,28-,30-,31-,33?/m1/s1

Standard InChI Key:  AGKQPUDYUWEGSK-NIEDDFHRSA-N

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

Properties

Molecular Weight: 702.69

Molecular Weight (Monoisotopic): 702.2549

AlogP: 0.96

#Rotatable Bonds: 9

Polar Surface Area: 189.08

Molecular Species: NEUTRAL

HBA: 14

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.87

CX Basic pKa: 0.34

CX LogP: -0.07

CX LogD: -0.07

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.29

Np Likeness Score: -0.04

References

1. Mohammed AAM,Suaifan GARY,Shehadeh MB,Okechukwu PN.  (2020)  Design, synthesis and antimicrobial evaluation of novel glycosylated-fluoroquinolones derivatives.,  202  [PMID:32623216] [10.1016/j.ejmech.2020.112513]

Source

Source(1):

• Scientific Literature