ID: ALA4206789

Max Phase: Preclinical

Molecular Formula: C33H35FN8O4S

Molecular Weight: 658.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1c(-c2cn(CC)c3nc(C)ccc3c2=O)nn(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1=S

Standard InChI:  InChI=1S/C33H35FN8O4S/c1-4-38-16-23(28(43)21-9-6-19(3)35-30(21)38)31-36-42(33(47)40(31)5-2)18-37-10-12-39(13-11-37)27-15-26-22(14-25(27)34)29(44)24(32(45)46)17-41(26)20-7-8-20/h6,9,14-17,20H,4-5,7-8,10-13,18H2,1-3H3,(H,45,46)

Standard InChI Key:  FEWJXSRXPOYXNC-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: 658.76

Molecular Weight (Monoisotopic): 658.2486

AlogP: 4.41

#Rotatable Bonds: 8

Polar Surface Area: 123.42

Molecular Species: ACID

HBA: 12

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.36

CX Basic pKa: 5.96

CX LogP: 3.95

CX LogD: 2.64

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.24

Np Likeness Score: -1.39

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