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2-[4-Carboxy-4-(4-carboxy-4-{4-[(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-butyrylamino)-butyrylamino]-pentanedioic acidr;0.9trifluoroacetic acid.2H2O.Et2O ID: ALA1202137
PubChem CID: 135998836
Max Phase: Preclinical
Molecular Formula: C37H39F3N6O14
Molecular Weight: 734.72
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C35H38N6O12.C2HF3O2/c1-3-16-41(18-20-4-9-24-23(17-20)32(47)37-19(2)36-24)22-7-5-21(6-8-22)31(46)40-27(35(52)53)11-14-29(43)38-25(33(48)49)10-13-28(42)39-26(34(50)51)12-15-30(44)45;3-2(4,5)1(6)7/h1,4-9,17,25-27H,10-16,18H2,2H3,(H,38,43)(H,39,42)(H,40,46)(H,44,45)(H,48,49)(H,50,51)(H,52,53)(H,36,37,47);(H,6,7)/t25-,26-,27-;/m0./s1
Standard InChI Key: JRLSNDQEOUBBGG-JCVJZEPNSA-N
Molfile:
RDKit 2D
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18.1673 -17.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1652 -18.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4634 -19.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11 12 1 0
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M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 734.72Molecular Weight (Monoisotopic): 734.2548AlogP: 1.03#Rotatable Bonds: 20Polar Surface Area: 285.75Molecular Species: ACIDHBA: 11HBD: 8#RO5 Violations: 3HBA (Lipinski): 18HBD (Lipinski): 8#RO5 Violations (Lipinski): 3CX Acidic pKa: 2.91CX Basic pKa: 1.74CX LogP: 1.35CX LogD: -11.91Aromatic Rings: 3Heavy Atoms: 53QED Weighted: 0.08Np Likeness Score: -0.65
References 1. Bisset GM, Pawelczak K, Jackman AL, Calvert AH, Hughes LR.. (1992) Syntheses and thymidylate synthase inhibitory activity of the poly-gamma-glutamyl conjugates of N-[5-[N-(3,4-dihydro-2-methyl-4-oxoquinazolin-6-ylmethyl)-N-methylamino ]-2-thenoyl]-L-glutamic acid (ICI D1694) and other quinazoline antifolates., 35 (5): [PMID:1372358 ] [10.1021/jm00083a008 ]
