ID: ALA4218200

Max Phase: Preclinical

Molecular Formula: C38H41FN8O4S

Molecular Weight: 724.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(Cc2nn(CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(=S)n2-c2ccccc2)CC1

Standard InChI:  InChI=1S/C38H41FN8O4S/c1-51-34-10-6-5-9-31(34)43-17-13-41(14-18-43)24-35-40-46(38(52)47(35)27-7-3-2-4-8-27)25-42-15-19-44(20-16-42)33-22-32-28(21-30(33)39)36(48)29(37(49)50)23-45(32)26-11-12-26/h2-10,21-23,26H,11-20,24-25H2,1H3,(H,49,50)

Standard InChI Key:  SWNBNLQZLKMAFQ-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: 724.86

Molecular Weight (Monoisotopic): 724.2956

AlogP: 5.00

#Rotatable Bonds: 10

Polar Surface Area: 104.24

Molecular Species: ACID

HBA: 12

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 5.34

CX Basic pKa: 6.03

CX LogP: 4.90

CX LogD: 3.85

Aromatic Rings: 5

Heavy Atoms: 52

QED Weighted: 0.20

Np Likeness Score: -1.33

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