UDC-L-NBD

ID: ALA2074811

PubChem CID: 70688932

Max Phase: Preclinical

Molecular Formula: C36H55N5O8

Molecular Weight: 685.86

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(CCC(=O)NC(CCCCNc1ccc([N+](=O)[O-])c2nonc12)COO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI: InChI=1S/C36H55N5O8/c1-21(25-8-9-26-32-27(14-16-36(25,26)3)35(2)15-13-24(42)18-22(35)19-30(32)43)7-12-31(44)38-23(20-48-47)6-4-5-17-37-28-10-11-29(41(45)46)34-33(28)39-49-40-34/h10-11,21-27,30,32,37,42-43,47H,4-9,12-20H2,1-3H3,(H,38,44)/t21?,22?,23?,24-,25-,26+,27+,30-,32+,35+,36-/m1/s1

Standard InChI Key: QLUQJGVHFRKZQO-NFQQRDPJSA-N

Molfile:

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M  CHG  2  50   1  52  -1
M  END

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

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: 685.86	Molecular Weight (Monoisotopic): 685.4051	AlogP: 6.09	#Rotatable Bonds: 14
Polar Surface Area: 193.11	Molecular Species: NEUTRAL	HBA: 11	HBD: 5
#RO5 Violations: 3	HBA (Lipinski): 13	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.74	CX Basic pKa: 0.25	CX LogP: 4.54	CX LogD: 4.54
Aromatic Rings: 2	Heavy Atoms: 49	QED Weighted: 0.07	Np Likeness Score: 0.81

References

1. Cantz T, Nies AT, Brom M, Hofmann AF, Keppler D.. (2000) MRP2, a human conjugate export pump, is present and transports fluo 3 into apical vacuoles of Hep G2 cells., 278 (1): [PMID:10762605] [10.1152/ajpgi.2000.278.4.g522]
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]

UDC-L-NBD

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source