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ID: ALA3245590
Max Phase: Preclinical
Molecular Formula: C21H23N9O4
Molecular Weight: 465.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CCC1NC(=O)N(c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C1=O
Standard InChI: InChI=1S/C21H23N9O4/c1-29(10-11-9-24-18-16(25-11)17(22)27-20(23)28-18)12-3-5-13(6-4-12)30-19(32)14(26-21(30)33)7-8-15(31)34-2/h3-6,9,14H,7-8,10H2,1-2H3,(H,26,33)(H4,22,23,24,27,28)
Standard InChI Key: AQLKDVVRYXBITI-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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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: 465.47 | Molecular Weight (Monoisotopic): 465.1873 | AlogP: 0.60 | #Rotatable Bonds: 7 |
| Polar Surface Area: 182.55 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.41 | CX Basic pKa: 3.00 | CX LogP: 0.05 | CX LogD: 0.05 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.33 | Np Likeness Score: -0.80 |
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):