Plocabulin , Tubulin inhibitor, CAS No.960210-99-5, Tubulin inhibitor

CAS: 960210-99-5 Cat. No.: P671234 Molecular Weight: 571.7 PubChem CID: 57788271

Synonyms

Plocabulin | SCHEMBL12895639 | UNII-52Y8L60CR7 | (1Z,4S,6Z)-1-[(N-{(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl}-3-methy | PM060184 | Pm 060184 | (1z,4s,6z)-1-[(N-{(2z,4z,6e,8s)-8-[(2s)-5-Methoxy-6-Oxo-3,6-D

Storage

Room temperature

Specifications

Synonyms

Plocabulin | SCHEMBL12895639 | UNII-52Y8L60CR7 | (1Z, 4S, 6Z)-1-[(N-{(2Z, 4Z, 6E, 8S)-8-[(2S)-5-methoxy-6-oxo-3, 6-dihydro-2H-pyran-2-yl]-6-methylnona-2, 4, 6-trienoyl}-3-methy | PM060184 | Pm 060184 | (1z, 4s, 6z)-1-[(N-{(2z, 4z, 6e, 8s)-8-[(2s)-5-Methoxy-6-Oxo-3, 6-D

Storage

Room temperature

Action Type

INHIBITOR

Mechanism of action

Tubulin inhibitor

Product Properties

• ALogP: 5.6

Names and Identifiers

• Canonical Smiles: CC=CCC(CC=CNC(=O)C(C(C)(C)C)NC(=O)C=CC=CC(=CC(C)C1CC=C(C(=O)O1)OC)C)OC(=O)N
• IUPAC Name: [(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate
• InChIKey: IEKGSKLKBICCHQ-BDOJOPHNSA-N
• INCHI: 1S/C31H45N3O7/c1-8-9-14-23(40-30(32)38)15-12-19-33-28(36)27(31(4,5)6)34-26(35)16-11-10-13-21(2)20-22(3)24-17-18-25(39-7)29(37)41-24/h8-13,16,18-20,22-24,27H,14-15,17H2,1-7H3,(H2,32,38)(H,33,36)(H,34,35)/b9-8-,13-10-,16-11-,19-12-,21-20+/t22-,23-,24-
• Isomeric SMILES: C/C=C\C[C@@H](C/C=C\NC(=O)[C@H](C(C)(C)C)NC(=O)/C=C\C=C/C(=C/[C@H](C)[C@@H]1CC=C(C(=O)O1)OC)/C)OC(=O)N
• PubChem CID: 57788271
• Molecular Weight: 571.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Valine and derivatives Alpha amino acid amides Dihydropyranones N-acyl amines Enoate esters Carbamate esters Secondary carboxylic acid amides Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Valine or derivatives - Alpha-amino acid amide - Dihydropyranone - Fatty amide - N-acyl-amine - Pyran - Fatty acyl - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carbamic acid ester - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Lactone - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

SK-HEP1 (1155 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 571.700 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 16
• Exact Mass: 571.326 Da
• Monoisotopic Mass: 571.326 Da
• Topological Polar Surface Area: 146.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 1090.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 5
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 5
• Covalently-Bonded Unit Count: 1