Talotrexin

2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid

Also Known As: Talotrexin|Talotrexin [INN]|ACMC-20ct0l|PT523|PT 523|PT-523|NCI60_006821|NCI60_011223|Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-|2-({4-carboxy-4-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)amino]butyl}carbamoyl)benzoic acid|N(alpha)-(4-Amino-4-deoxypteroyl)-N(delta)-hemiphthaloyl-L-ornithine|N.alpha.-(4-Amino-4-deoxypteroyl)-N.delta.- hemiphthaloyl-L-ornithine|Benzoic acid,4-diamino- 6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl|L-Ornithine,4-diamino-6-pteridinyl)methyl]amino]benzoyl]-N.delta.-(2-carboxybenzoyl)-|N(sup).alpha.-(4-amino-4-deoxypteroyl)-N(sup).delta.-hemiphthaloyl-L-ornithine|N(SUP).ALPHA.-(4-AMINO-4-DEOXYPTEROYL)-N(SUP).GAMMA.-HEMIPHTHALOYL-L-ORNITHINE|N.ALPHA.-(4-AMINO-4-DEOXYLPTEROYL)-N.DELTA.-HEMIPHTHALOYL-L-ORNITHINE|2-((4-Carboxy-4-(4-(((2,4-diaminopteridin-6-yl)methyl)amino)benzamido)butyl)carbamoyl)benzoic acid|2-[[4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentyl]carbamoyl]benzoic acid|2-[{[4-(4-{[(4-Amino-2-imino-2,3-dihydropteridin-6-yl)methyl]amino}benzamido)-4-carboxybutyl]imino}(hydroxy)methyl]benzoic acid|N-(4-CARBOXY-4-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYLAMINO}-BUTYL)-PHTHALAMIC ACID|N-(4-Carboxy-4-{4-[(2,4-diamino-pteridin-6-ylmethyl)-amino]-benzoylamino}-butyl)-phthalamic acid(PT523)

Molecular Formula	C27H27N9O6
Molecular Weight	573.20844 g/mol
LogP	-0.6
Topological Polar Surface Area	248.0 Ų
Hydrogen Bond Donors	7
Hydrogen Bond Acceptors	13
Rotatable Bonds	12
Exact Mass	573.20844
Monoisotopic Mass	573.20844
Heavy Atoms	42
Complexity	949.0

Chemical Identifiers

CAS Number	756887-91-9
SMILES	C1=CC=C(C(=C1)C(=O)NCCCC(C(=O)O)NC(=O)C2=CC=C(C=C2)NCC3=CN=C4C(=N3)C(=NC(=N4)N)N)C(=O)O
InChIKey	NYQPLPNEESYGNO-UHFFFAOYSA-N