Heparin

ID: ALA5182436

PubChem CID: 168272866

Max Phase: Preclinical

Molecular Formula: C26H41NO32S4

Molecular Weight: 1007.86

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](CSO)[C@@H](OS(=O)(=O)O)[C@@H](O[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O)O[C@H]4C(=O)O)O[C@@H]3O)O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O

Standard InChI: InChI=1S/C26H41NO32S4/c1-4(28)27-7-9(30)8(29)6(2-50-61(41,42)43)51-24(7)54-15-10(31)11(32)25(56-19(15)21(36)37)53-13-5(3-60-40)14(58-62(44,45)46)26(57-22(13)38)55-16-12(33)17(59-63(47,48)49)23(39)52-18(16)20(34)35/h5-19,22-26,29-33,38-40H,2-3H2,1H3,(H,27,28)(H,34,35)(H,36,37)(H,41,42,43)(H,44,45,46)(H,47,48,49)/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14+,15-,16-,17+,18+,19-,22-,23+,24+,25+,26-/m0/s1

Standard InChI Key: CEUWOBRJYFGRQF-VPLKLZIGSA-N

Molfile:

 
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M  END

Associated Targets(non-human)

Vero C1008 (1716 Activities)

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

BHK-21 (725 Activities)

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

Zika virus (1028 Activities)

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

dengue virus type 2 (2400 Activities)

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

Human alphaherpesvirus 1 (11089 Activities)

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

Chikungunya virus (1339 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:	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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1007.86	Molecular Weight (Monoisotopic): 1007.0495	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. González-Cardenete MA, Hamulić D, Miquel-Leal FJ, González-Zapata N, Jimenez-Jarava OJ, Brand YM, Restrepo-Mendez LC, Martinez-Gutierrez M, Betancur-Galvis LA, Marín ML.. (2022) Antiviral Profiling of C-18- or C-19-Functionalized Semisynthetic Abietane Diterpenoids., 85 (8.0): [PMID:35969814] [10.1021/acs.jnatprod.2c00464]

Heparin

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source