Glutathione-methylfluorescein

ID: ALA2074816

PubChem CID: 70697258

Max Phase: Preclinical

Molecular Formula: C31H29N3O11S

Molecular Weight: 651.65

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Glutathione-methylfluorescein | Glutathione-methylfluorescein|CHEMBL2074816

Canonical SMILES:  N[C@@H](CCC(=O)N[C@H](CSCc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)NCC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C31H29N3O11S/c32-22(31(43)44)7-8-26(37)34-23(29(40)33-12-27(38)39)14-46-13-15-1-4-18(21(9-15)30(41)42)28-19-5-2-16(35)10-24(19)45-25-11-17(36)3-6-20(25)28/h1-6,9-11,22-23,35H,7-8,12-14,32H2,(H,33,40)(H,34,37)(H,38,39)(H,41,42)(H,43,44)/t22-,23+/m0/s1

Standard InChI Key:  LDNATPWUBRLWGH-XZOQPEGZSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2074816

   Glutathione-methylfluorescein

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

Calculated Properties

Molecular Weight: 651.65

Molecular Weight (Monoisotopic): 651.1523

AlogP: 2.08

#Rotatable Bonds: 14

Polar Surface Area: 246.56

Molecular Species: ZWITTERION

HBA: 10

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.80

CX Basic pKa: 9.31

CX LogP: -2.23

CX LogD: -9.43

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.10

Np Likeness Score: 0.38

References

1. Ryu S, Kawabe T, Nada S, Yamaguchi A..  (2000)  Identification of basic residues involved in drug export function of human multidrug resistance-associated protein 2.,  275  (1): [PMID:10978330] [10.1074/jbc.m005149200]

2. Jedlitschky, G G and 5 more authors.  1997-10-01  ATP-dependent transport of bilirubin glucuronides by the multidrug resistance protein MRP1 and its hepatocyte canalicular isoform MRP2.  [PMID:9355767]

Source

Source(1):

• TP-search Transporter Database