ID: ALA4204604

Max Phase: Preclinical

Molecular Formula: C39H42F3N9O3S

Molecular Weight: 773.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1c(CNc2ccc(N3CCN(c4ccc(F)cc4)CC3)c(F)c2)nn(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1=S

Standard InChI:  InChI=1S/C39H42F3N9O3S/c1-2-49-36(22-43-26-5-10-33(31(41)19-26)47-17-15-46(16-18-47)27-6-3-25(40)4-7-27)44-51(39(49)55)24-45-11-13-48(14-12-45)35-21-34-29(20-32(35)42)37(52)30(38(53)54)23-50(34)28-8-9-28/h3-7,10,19-21,23,28,43H,2,8-9,11-18,22,24H2,1H3,(H,53,54)

Standard InChI Key:  XDJDRLAAFVZMJP-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: 773.89

Molecular Weight (Monoisotopic): 773.3083

AlogP: 5.92

#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: 4.29

CX LogP: 6.10

CX LogD: 4.46

Aromatic Rings: 5

Heavy Atoms: 55

QED Weighted: 0.16

Np Likeness Score: -1.48

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