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Ambamustine

CAT: 0013-GTR19199508-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19199508-01Size:25 mg
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Description
Ambamustine (PTT 119) is a tripeptide-conjugated nitrogen mustard that acts as a DNA alkylating agent with antitumor activity. It has been investigated in preclinical in vitro and in vivo studies for potential applications in oncology and hematological research.
CAS Number
85754-59-2
Field of Research
Molecular Biology
Smiles
N (CCCl) (CCCl) C1=CC (C[C@@H] (C (N[C@H] (C (OCC) =O) CCSC) =O) NC ([C@H] (CC2=CC=C (F) C=C2) N) =O) =CC=C1
Molecular Formula
C29H39Cl2FN4O4S
Molecular Weight
629.61
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ambamustine

Ambamustine is a small molecule drug. The usage of the INN stem '-mustine' in the name indicates that Ambamustine is a antineoplastic, alkylating agent, (β-chloroethyl) amine derivative. Ambamustine has a monoisotopic molecular weight of 628.21 Da.

CAS Number85754-59-2
PubChem CID178137
IUPAC Nameethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[3-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylsulfanylbutanoate
Molecular FormulaC29H39Cl2FN4O4S
Molecular Weight629.6
XLogP4.7
Topological Polar Surface Area139
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count19
Heavy Atom Count41
Formal Charge0
Complexity788
SMILES
CCOC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC(=CC=C1)N(CCCl)CCCl)NC(=O)[C@H](CC2=CC=C(C=C2)F)N
InChI
InChI=1S/C29H39Cl2FN4O4S/c1-3-40-29(39)25(11-16-41-2)34-28(38)26(35-27(37)24(33)18-20-7-9-22(32)10-8-20)19-21-5-4-6-23(17-21)36(14-12-30)15-13-31/h4-10,17,24-26H,3,11-16,18-19,33H2,1-2H3,(H,34,38)(H,35,37)/t24-,25-,26-/m0/s1
InChIKey
XPGDODOEEWLHOI-GSDHBNRESA-N
Chemical Structure
2D Structure
2D structure of Ambamustine
CAS: 85754-59-2
CID: 178137
Formula: C29H39Cl2FN4O4S
MW: 629.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight629.6
XLogP34.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count19
Exact Mass628.2053105
Monoisotopic Mass628.2053105
Topological Polar Surface Area139 Ų
Heavy Atom Count41
Formal Charge0
Complexity788
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-19577Ambamustine
MBS5774817Ambamustine HCl
HY-19577AAmbamustine (hydrochloride)

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