ID: ALA4213863

Max Phase: Preclinical

Molecular Formula: C34H41FN8O4S

Molecular Weight: 676.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1c(CN2CCN(c3ccccc3OC)CC2)nn(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1=S

Standard InChI:  InChI=1S/C34H41FN8O4S/c1-3-41-31(21-37-10-14-39(15-11-37)27-6-4-5-7-30(27)47-2)36-43(34(41)48)22-38-12-16-40(17-13-38)29-19-28-24(18-26(29)35)32(44)25(33(45)46)20-42(28)23-8-9-23/h4-7,18-20,23H,3,8-17,21-22H2,1-2H3,(H,45,46)

Standard InChI Key:  HEEKGUNUTJANIS-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: 676.82

Molecular Weight (Monoisotopic): 676.2956

AlogP: 4.03

#Rotatable Bonds: 10

Polar Surface Area: 104.24

Molecular Species: ACID

HBA: 12

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.35

CX Basic pKa: 6.06

CX LogP: 3.58

CX LogD: 2.55

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.25

Np Likeness Score: -1.34

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