ID: ALA4214627

Max Phase: Preclinical

Molecular Formula: C43H42F3N9O3S

Molecular Weight: 821.93

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(-c5ccccc5)c4=S)CC3)c(F)cc2c1=O

Standard InChI:  InChI=1S/C43H42F3N9O3S/c44-28-6-9-30(10-7-28)50-18-20-51(21-19-50)37-13-8-29(22-35(37)45)47-25-40-48-54(43(59)55(40)32-4-2-1-3-5-32)27-49-14-16-52(17-15-49)39-24-38-33(23-36(39)46)41(56)34(42(57)58)26-53(38)31-11-12-31/h1-10,13,22-24,26,31,47H,11-12,14-21,25,27H2,(H,57,58)

Standard InChI Key:  HNXDYPFCTKTFRU-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: 821.93

Molecular Weight (Monoisotopic): 821.3083

AlogP: 6.89

#Rotatable Bonds: 11

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: 4.19

CX LogP: 7.42

CX LogD: 5.76

Aromatic Rings: 6

Heavy Atoms: 59

QED Weighted: 0.13

Np Likeness Score: -1.45

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