Antineoplastic Agents - Substances that inhibit or prevent the proliferation of NEOPLASMS.

Tubulin Modulators - Agents that interact with TUBULIN to inhibit or promote polymerization of MICROTUBULES.

  Pharmacological Classification


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Molecular Weight	785.09092 [g/mol]
Molecular Formula	C42H68N6O6S
XLogP3-AA	5.8
H-Bond Donor	2
H-Bond Acceptor	8
Rotatable Bond Count	21
Tautomer Count	4
Exact Mass	784.492105
MonoIsotopic Mass	784.492105
Topological Polar Surface Area	133
Heavy Atom Count	55
Formal Charge	0
Complexity	1220
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	9
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-
methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,
3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-
4-yl]-N,3-dimethylbutanamide
Canonical SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C
(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C
InChI: InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27
(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-
31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,
31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)
InChIKey: OFDNQWIFNXBECV-UHFFFAOYSA-N

CID 100208   
Related Compounds:

Similar Compounds: 61 Links

Substances: 7 Links

Category: [for same structure substances]