ID: ALA17235
Chembl Id: CHEMBL17235
PubChem CID: 468710
Max Phase: Preclinical
Molecular Formula: C13H10Cl3N5O
Molecular Weight: 358.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc(N)c2c(CNc3cc(Cl)c(Cl)c(Cl)c3)coc2n1
Standard InChI: InChI=1S/C13H10Cl3N5O/c14-7-1-6(2-8(15)10(7)16)19-3-5-4-22-12-9(5)11(17)20-13(18)21-12/h1-2,4,19H,3H2,(H4,17,18,20,21)
Standard InChI Key: UECLOOWSSNULBP-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: 358.62 | Molecular Weight (Monoisotopic): 356.9951 | AlogP: 3.96 | #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: 4.25 | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.61 | Np Likeness Score: -0.81 |
| 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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