ID: ALA3313964

Max Phase: Preclinical

Molecular Formula: C25H27FN4O10

Molecular Weight: 562.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CC(O)(CC(=O)NCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)C(=O)O

Standard InChI:  InChI=1S/C25H27FN4O10/c26-16-7-14-17(30(13-1-2-13)12-15(22(14)35)23(36)37)8-18(16)28-3-5-29(6-4-28)20(32)11-27-19(31)9-25(40,24(38)39)10-21(33)34/h7-8,12-13,40H,1-6,9-11H2,(H,27,31)(H,33,34)(H,36,37)(H,38,39)

Standard InChI Key:  VYUWJZXPMMZVKJ-UHFFFAOYSA-N

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: 562.51

Molecular Weight (Monoisotopic): 562.1711

AlogP: -0.38

#Rotatable Bonds: 10

Polar Surface Area: 206.78

Molecular Species: ACID

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.13

CX Basic pKa:

CX LogP: -1.04

CX LogD: -8.38

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: -0.61

References

1. Milner SJ, Snelling AM, Kerr KG, Abd-El-Aziz A, Thomas GH, Hubbard RE, Routledge A, Duhme-Klair AK..  (2014)  Probing linker design in citric acid-ciprofloxacin conjugates.,  22  (16): [PMID:24794750] [10.1016/j.bmc.2014.04.009]

Source

Source(1):

• Scientific Literature