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ID: ALA3245588
Max Phase: Preclinical
Molecular Formula: C19H21N9O5
Molecular Weight: 455.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(NC(=O)NC(CC(=O)O)C(=O)O)cc1
Standard InChI: InChI=1S/C19H21N9O5/c1-28(8-10-7-22-16-14(23-10)15(20)26-18(21)27-16)11-4-2-9(3-5-11)24-19(33)25-12(17(31)32)6-13(29)30/h2-5,7,12H,6,8H2,1H3,(H,29,30)(H,31,32)(H2,24,25,33)(H4,20,21,22,26,27)
Standard InChI Key: PQDTXBOBMMIMKI-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
Associated Targets(non-human)
Lacticaseibacillus casei 578 Activities
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Dihydrofolate reductase 640 Activities
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Thymidylate synthase 501 Activities
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L1210 27553 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 455.44 | Molecular Weight (Monoisotopic): 455.1666 | AlogP: 0.27 | #Rotatable Bonds: 8 |
| Polar Surface Area: 222.57 | Molecular Species: ACID | HBA: 10 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.43 | CX Basic pKa: 2.86 | CX LogP: -0.41 | CX LogD: -5.69 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.27 | Np Likeness Score: -0.92 |
References
| 1. Martinelli JE, Chaykovsky M, Kisliuk RL, Gaumont Y, Gittelman MC.. (1979) Methotrexate analogues. 12. Synthesis and biological properties of some aza homologues., 22 (7): [PMID:109616] [10.1021/jm00193a022] |
Source
Source(1):