Also known as: 1207284-17-0, Y6ium7395q, (2s)-n-[(5ar,6as,7s,10ar)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5h-tetracen-2-yl]-1-methylpyrrolidine-2-carboxamide, (s)-n-((5ar,6as,7s,10as)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,8,10a,11-tetrahydroxy-10,12-dioxo-5,5a,6,6a,7,10,10a,12-octahydrotetracen-2-yl)-1-methylpyrrolidine-2-carboxamide, Unii-y6ium7395q, (2s)-n-((5ar,6as,7s,10ar)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5h-tetracen-2-yl)-1-methylpyrrolidine-2-carboxamide

Molecular Formula

C₂₇H₃₁FN₄O₈

Molecular Weight

558.6 g/mol

InChI Key

VIWUYPVRNWIKLS-HMFHYXQTSA-N

FDA UNII

Y6IUM7395Q

TP-271 is under investigation in clinical trial NCT02724085 (A Phase 1 Study to Assess the Safety, Tolerability and PK of IV TP-271).

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrrolidine-2-carboxamide

2.1.2 InChI

InChI=1S/C27H31FN4O8/c1-31(2)19-12-8-10-7-11-13(28)9-14(30-26(39)15-5-4-6-32(15)3)20(33)17(11)21(34)16(10)23(36)27(12,40)24(37)18(22(19)35)25(29)38/h9-10,12,15,19,33-34,37,40H,4-8H2,1-3H3,(H2,29,38)(H,30,39)/t10-,12-,15-,19-,27-/m0/s1

2.1.3 InChI Key

VIWUYPVRNWIKLS-HMFHYXQTSA-N

2.1.4 Canonical SMILES

CN1CCCC1C(=O)NC2=CC(=C3CC4CC5C(C(=O)C(=C(C5(C(=O)C4=C(C3=C2O)O)O)O)C(=O)N)N(C)C)F

2.1.5 Isomeric SMILES

CN1CCC[C@H]1C(=O)NC2=CC(=C3C[C@H]4C[C@H]5[C@@H](C(=O)C(=C([C@]5(C(=O)C4=C(C3=C2O)O)O)O)C(=O)N)N(C)C)F

2.2 Other Identifiers

2.2.1 UNII

Y6IUM7395Q

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (2s)-n-((5ar,6as,7s,10ar)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5h-tetracen-2-yl)-1-methylpyrrolidine-2-carboxamide

2.3.2 Depositor-Supplied Synonyms

1. 1207284-17-0

2. Y6ium7395q

3. (2s)-n-[(5ar,6as,7s,10ar)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5h-tetracen-2-yl]-1-methylpyrrolidine-2-carboxamide

4. (s)-n-((5ar,6as,7s,10as)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,8,10a,11-tetrahydroxy-10,12-dioxo-5,5a,6,6a,7,10,10a,12-octahydrotetracen-2-yl)-1-methylpyrrolidine-2-carboxamide

5. Unii-y6ium7395q

6. (2s)-n-((5ar,6as,7s,10ar)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5h-tetracen-2-yl)-1-methylpyrrolidine-2-carboxamide

7. Chembl2057236

8. Schembl13397803

9. Gtpl11013

10. Tp271

11. Db15040

2.4 Create Date

2011-12-26

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₁FN₄O₈
Molecular Weight	558.6 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	4
Exact Mass	558.21259212 g/mol
Monoisotopic Mass	558.21259212 g/mol
Topological Polar Surface Area	194 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	1220
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

TP-271

TP-271

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