ID: ALA274278
Chembl Id: CHEMBL274278
PubChem CID: 468711
Max Phase: Preclinical
Molecular Formula: C13H11Cl2N5O
Molecular Weight: 324.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc(N)c2c(CNc3ccc(Cl)c(Cl)c3)coc2n1
Standard InChI: InChI=1S/C13H11Cl2N5O/c14-8-2-1-7(3-9(8)15)18-4-6-5-21-12-10(6)11(16)19-13(17)20-12/h1-3,5,18H,4H2,(H4,16,17,19,20)
Standard InChI Key: IQXPYLVUVFJOHY-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 324.17 | Molecular Weight (Monoisotopic): 323.0341 | AlogP: 3.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 102.99 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.26 | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.68 | Np Likeness Score: -1.19 |
| 1. Gangjee A, Devraj R, McGuire JJ, Kisliuk RL, Queener SF, Barrows LR.. (1994) Classical and nonclassical furo[2,3-d]pyrimidines as novel antifolates: synthesis and biological activities., 37 (8): [PMID:8164259] [10.1021/jm00034a015] |
| 2. Gangjee A, Lin X, Biondo LR, Queener SF.. (2010) CoMFA analysis of tgDHFR and rlDHFR based on antifolates with 6-5 fused ring system using the all-orientation search (AOS) routine and a modified cross-validated r(2)-guided region selection (q(2)-GRS) routine and its initial application., 18 (4): [PMID:20117005] [10.1016/j.bmc.2009.12.066] |
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