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ID: ALA412430
Cas Number: 111326-48-8
PubChem CID: 5228465
Max Phase: Preclinical
Molecular Formula: C17H9NO3
Molecular Weight: 275.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1c2ccccc2-c2cc([N+](=O)[O-])cc3cccc1c23
Standard InChI: InChI=1S/C17H9NO3/c19-17-13-6-2-1-5-12(13)15-9-11(18(20)21)8-10-4-3-7-14(17)16(10)15/h1-9H
Standard InChI Key: IQECYNRTSSZPRQ-UHFFFAOYSA-N
Molfile:
RDKit 2D 21 24 0 0 0 0 0 0 0 0999 V2000 5.1042 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -4.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -4.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -4.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -0.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 3 8 1 0 4 5 1 0 5 1 2 0 6 1 1 0 7 6 1 0 8 9 2 0 9 1 1 0 10 5 1 0 11 8 1 0 12 3 1 0 13 3 2 0 14 2 2 0 15 4 2 0 16 6 2 0 17 7 2 0 18 10 1 0 19 18 2 0 20 21 2 0 21 16 1 0 2 4 1 0 10 11 2 0 20 17 1 0 15 19 1 0 M CHG 2 3 1 12 -1 M END
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Molecular Weight: 275.26 | Molecular Weight (Monoisotopic): 275.0582 | AlogP: 3.96 | #Rotatable Bonds: 1 |
Polar Surface Area: 60.21 | Molecular Species: ┄ | HBA: 3 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.04 | CX LogD: 4.04 |
Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.39 | Np Likeness Score: -0.54 |
1. Sarmiento M, Wu L, Keng YF, Song L, Luo Z, Huang Z, Wu GZ, Yuan AK, Zhang ZY.. (2000) Structure-based discovery of small molecule inhibitors targeted to protein tyrosine phosphatase 1B., 43 (2): [PMID:10649970] [10.1021/jm990329z] |
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