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ID: ALA155679
PubChem CID: 136191440
Max Phase: Preclinical
Molecular Formula: C17H16N4O3
Molecular Weight: 324.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(NCc2ccc(C(=O)O)cc2)ccc2nc(N)nc(O)c12
Standard InChI: InChI=1S/C17H16N4O3/c1-9-12(6-7-13-14(9)15(22)21-17(18)20-13)19-8-10-2-4-11(5-3-10)16(23)24/h2-7,19H,8H2,1H3,(H,23,24)(H3,18,20,21,22)
Standard InChI Key: VJZKCZZSIUMGGC-UHFFFAOYSA-N
Molfile:
RDKit 2D 24 26 0 0 0 0 0 0 0 0999 V2000 2.7125 -1.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -3.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1167 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 -1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1125 1.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -0.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -3.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4125 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6875 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8375 0.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9792 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 1 2 0 5 6 2 0 6 4 1 0 7 3 1 0 8 11 1 0 9 7 2 0 10 9 1 0 11 17 2 0 12 5 1 0 13 8 2 0 14 12 2 0 15 2 1 0 16 4 1 0 17 23 1 0 18 22 2 0 19 10 1 0 20 8 1 0 21 19 1 0 22 21 1 0 23 21 2 0 24 7 1 0 3 5 1 0 14 9 1 0 18 11 1 0 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Molecular Weight: 324.34 | Molecular Weight (Monoisotopic): 324.1222 | AlogP: 2.54 | #Rotatable Bonds: 4 |
Polar Surface Area: 121.36 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 4.09 | CX Basic pKa: 2.87 | CX LogP: 2.63 | CX LogD: -0.19 |
Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -0.83 |
1. Crippen GM.. (1980) Quantitative structure-activity relationships by distance geometry: systematic analysis of dihydrofolate reductase inhibitors., 23 (6): [PMID:7392027] [10.1021/jm00180a004] |
2. Ghose AK, Crippen GM.. (1982) Quantitative structure-activity relationship by distance geometry: quinazolines as dihydrofolate reductase inhibitors., 25 (8): [PMID:7120278] [10.1021/jm00350a003] |
3. Chen BK, Horváth C, Bertino JR.. (1979) Multivariate analysis and quantitative structure-activity relationships. Inhibition of dihydrofolate reductase and thymidylate synthetase by quinazolines., 22 (5): [PMID:110930] [10.1021/jm00191a005] |
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