ID: ALA2074790

Max Phase: Preclinical

Molecular Formula: C21H27FN4O6S

Molecular Weight: 386.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)O.Cc1c(N2C[C@@H](N)C3(CC3)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12

Standard InChI:  InChI=1S/C20H23FN4O3.CH4O3S/c1-9-16-13(18(26)11(19(27)28)6-25(16)10-2-3-10)15(23)14(21)17(9)24-7-12(22)20(8-24)4-5-20;1-5(2,3)4/h6,10,12H,2-5,7-8,22-23H2,1H3,(H,27,28);1H3,(H,2,3,4)/t12-;/m1./s1

Standard InChI Key:  QCRMQMNCFYYEFX-UTONKHPSSA-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: 386.43

Molecular Weight (Monoisotopic): 386.1754

AlogP: 1.99

#Rotatable Bonds: 3

Polar Surface Area: 114.58

Molecular Species: ZWITTERION

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.76

CX Basic pKa: 9.37

CX LogP: -0.18

CX LogD: -0.17

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.70

Np Likeness Score: 0.14

References

1. Murata M, Tamai I, Kato H, Nagata O, Tsuji A..  (1999)  Efflux transport of a new quinolone antibacterial agent, HSR-903, across the blood-brain barrier.,  290  (1): [PMID:10381759]

2. Murata M, Tamai I, Sai Y, Nagata O, Kato H, Sugiyama Y, Tsuji A..  (1998)  Hepatobiliary transport kinetics of HSR-903, a new quinolone antibacterial agent.,  26  (1): [PMID:9806954]

Source

Source(1):

• TP-search Transporter Database