ID: ALA4209468

Max Phase: Preclinical

Molecular Formula: C39H43FN8O4S

Molecular Weight: 738.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(Cc2nn(CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(=S)n2Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C39H43FN8O4S/c1-52-35-10-6-5-9-32(35)44-17-13-42(14-18-44)25-36-41-48(39(53)47(36)23-27-7-3-2-4-8-27)26-43-15-19-45(20-16-43)34-22-33-29(21-31(34)40)37(49)30(38(50)51)24-46(33)28-11-12-28/h2-10,21-22,24,28H,11-20,23,25-26H2,1H3,(H,50,51)

Standard InChI Key:  IPOCLPBOQGVDSY-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: 738.89

Molecular Weight (Monoisotopic): 738.3112

AlogP: 5.06

#Rotatable Bonds: 11

Polar Surface Area: 104.24

Molecular Species: ACID

HBA: 12

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 5.35

CX Basic pKa: 6.05

CX LogP: 4.96

CX LogD: 3.92

Aromatic Rings: 5

Heavy Atoms: 53

QED Weighted: 0.19

Np Likeness Score: -1.25

References

1. Zhang GF, Liu X, Zhang S, Pan B, Liu ML..  (2018)  Ciprofloxacin derivatives and their antibacterial activities.,  146  [PMID:29407984] [10.1016/j.ejmech.2018.01.078]

Source

Source(1):

• Scientific Literature