N-(4-(((2,4-Diamino-5-chloro-6-quinazolinyl)methyl)amino)benzoyl)-L-aspartic acid
Basic information
- CAS
18921-73-8- Standard SMILES
Nc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc3)ccc2n1- InChIKey
GWIBVUFMBFNYLT-ZDUSSCGKSA-N- Molecular formula
- C20H19ClN6O5
- Average molar mass
- 458.9 g/mol
- Monoisotopic mass
- 458.1105454
Names & identifiers
- Preferred name
- N-(4-(((2,4-Diamino-5-chloro-6-quinazolinyl)methyl)amino)benzoyl)-L-aspartic acid
- IUPAC
- (2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid
- English name
- L-Aspartic acid, N-[4-[[(2,4-diamino-5-chloro-6-quinazolinyl)methyl]amino]benzoyl]-
- Molecular formula
- C20H19ClN6O5
- Molecular weight
- 458.86
Names & synonyms
Chlorasquin18921-73-84REQ59Y97RDTXSID501043193NSC-529861SK29861SK-29861Aspartic acid, N-(p-(((2,4-diamino-5-chloro-6-quinazolinyl)methyl)amino)benzoyl)-, L-L-Aspartic acid, N-(4-(((2,4-diamino-5-chloro-6-quinazolinyl)methyl)amino)benzoyl)-N-(p-(((2,4-Diamino-5-chloro-6-quinazolinyl)methyl) amino)benzoyl)-L-aspartic acid dihydrateL-Aspartic acid, N-[4-[[(2,4-diamino-5-chloro-6-quinazolinyl)methyl]amino]benzoyl]-Aspartic acid, N-[p-[[(2,4-diamino-5-chloro-6-quinazolinyl)methyl]amino]benzoyl]-, L-
Show more names
861SK 29861Ccnsc529Ccnsc-529Ccnsc 529Ccnsc529,861Ccnsc-529,861
N-(4-(((2,4-Diamino-5-chloro-6-quinazolinyl)methyl)amino)benzoyl)-L-aspartic acidN-[4-[[(2,4-Diamino-5-chloro-6-quinazolinyl)methyl]amino]benzoyl]-L-aspartic acidRefChem:926795DTXCID301525903(2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acidCcnsc 529,861N-(p-(((2,4-Diamino-5-chloro-6-quinazolinyl)methyl)amino)benzoyl)-L-aspartic acidNSC 529861
Database identifiers
- CAS
18921-73-8- PubChem CID
- 29336
- DTXSID
DTXSID501043193- ChEMBL
CHEMBL475332- UNII
- 4REQ59Y97R
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 194 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 691
Physicochemical properties
- Density
- 1.603 · 1.603±0.06 g/cm3(Predicted)
- pka
- 3.19 · 3.19±0.10(Predicted)
- FDA UNII
- 4 REQ59Y97R · 4REQ59Y97R
Chemistry & industry
Applications
UsesChlorasquin inhibits thymidylate synthetase with an approximate Ki value of 4.9 μM. Chlorasquin is also a folate antagonist, testing the Methotrexate (HY-14519) effect. Chlorasquin binds tighter to dihydrofolate reductase at alkaline pH than does Methotrexate, which is promising for research of antipsoriatic agents[1][2].
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Compound notes
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