ID: ALA4209711

Max Phase: Preclinical

Molecular Formula: C44H44F3N9O3S

Molecular Weight: 835.96

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cn4nc(CNc5ccc(N6CCN(c7ccc(F)cc7)CC6)c(F)c5)n(Cc5ccccc5)c4=S)CC3)c(F)cc2c1=O

Standard InChI:  InChI=1S/C44H44F3N9O3S/c45-30-6-9-32(10-7-30)51-18-20-52(21-19-51)38-13-8-31(22-36(38)46)48-25-41-49-56(44(60)55(41)26-29-4-2-1-3-5-29)28-50-14-16-53(17-15-50)40-24-39-34(23-37(40)47)42(57)35(43(58)59)27-54(39)33-11-12-33/h1-10,13,22-24,27,33,48H,11-12,14-21,25-26,28H2,(H,58,59)

Standard InChI Key:  PPXJMKUOPNSVGK-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: 835.96

Molecular Weight (Monoisotopic): 835.3240

AlogP: 6.95

#Rotatable Bonds: 12

Polar Surface Area: 107.04

Molecular Species: ACID

HBA: 12

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 5.59

CX Basic pKa: 4.26

CX LogP: 7.47

CX LogD: 5.83

Aromatic Rings: 6

Heavy Atoms: 60

QED Weighted: 0.13

Np Likeness Score: -1.44

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