1-(3-deoxy-3-fluoro-6-O-trityl-b-Dglycero-hex-2-enopyranosyl-4-ulose)-N4-benzoyl cytosine

ID: ALA506289

PubChem CID: 44567485

Max Phase: Preclinical

Molecular Formula: C41H36FN3O9

Molecular Weight: 733.75

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: O=C(Nc1ccn([C@@H]2O[C@H](CO[C@H]3C=C(F)C(=O)[C@@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)O3)[C@@H](O)[C@H]2O)c(=O)n1)c1ccccc1

Standard InChI: InChI=1S/C41H36FN3O9/c42-30-23-34(51-24-31-36(47)37(48)39(54-31)45-22-21-33(44-40(45)50)43-38(49)26-13-5-1-6-14-26)53-32(35(30)46)25-52-41(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-23,31-32,34,36-37,39,47-48H,24-25H2,(H,43,44,49,50)/t31-,32-,34-,36-,37-,39-/m1/s1

Standard InChI Key: SVEKPHHYTNJJHD-VDTLBQLGSA-N

Molfile:

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M  END

Associated Targets(Human)

H4 (3266 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Caco-2 (12174 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MCF7 (126967 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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: 733.75	Molecular Weight (Monoisotopic): 733.2436	AlogP: 4.29	#Rotatable Bonds: 12
Polar Surface Area: 158.44	Molecular Species: NEUTRAL	HBA: 11	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 12	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.41	CX Basic pKa: ┄	CX LogP: 5.35	CX LogD: 5.35
Aromatic Rings: 5	Heavy Atoms: 54	QED Weighted: 0.16	Np Likeness Score: 0.11

References

1. Manta S, Agelis G, Botić T, Cencic A, Komiotis D.. (2008) Unsaturated fluoro-ketopyranosyl nucleosides: synthesis and biological evaluation of 3-fluoro-4-keto-beta-d-glucopyranosyl derivatives of N(4)-benzoyl cytosine and N(6)-benzoyl adenine., 43 (2): [PMID:17548129] [10.1016/j.ejmech.2007.04.001]

1-(3-deoxy-3-fluoro-6-O-trityl-b-Dglycero-hex-2-enopyranosyl-4-ulose)-N4-benzoyl cytosine

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source