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ID: ALA4748026
PubChem CID: 698717
Max Phase: Preclinical
Molecular Formula: C21H20N2O2
Molecular Weight: 332.40
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cccc2c(C(=O)N3CCOCC3)cc(-c3ccccc3)nc12
Standard InChI: InChI=1S/C21H20N2O2/c1-15-6-5-9-17-18(21(24)23-10-12-25-13-11-23)14-19(22-20(15)17)16-7-3-2-4-8-16/h2-9,14H,10-13H2,1H3
Standard InChI Key: RQMFVLVKVBTNBA-UHFFFAOYSA-N
Molfile:
RDKit 2D 25 28 0 0 0 0 0 0 0 0999 V2000 4.0268 -3.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0256 -4.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7337 -5.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7319 -3.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4405 -3.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4412 -4.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1498 -5.1887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8580 -4.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8533 -3.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1442 -3.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5638 -5.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5656 -5.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2741 -6.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9812 -5.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9754 -5.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2663 -4.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1399 -2.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8454 -2.3229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 -2.3304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5553 -2.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8411 -1.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5466 -1.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2565 -1.4982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2608 -2.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7355 -6.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 6 2 0 5 4 2 0 4 1 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 8 11 1 0 10 17 1 0 17 18 1 0 17 19 2 0 18 20 1 0 18 21 1 0 21 22 1 0 20 24 1 0 22 23 1 0 23 24 1 0 3 25 1 0 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | 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 |
---|
Molecular Weight: 332.40 | Molecular Weight (Monoisotopic): 332.1525 | AlogP: 3.68 | #Rotatable Bonds: 2 |
Polar Surface Area: 42.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 2.13 | CX LogP: 3.76 | CX LogD: 3.76 |
Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: -1.69 |
1. Bum-Erdene K,Liu D,Xu D,Ghozayel MK,Meroueh SO. (2021) Design and Synthesis of Fragment Derivatives with a Unique Inhibition Mechanism of the uPAR·uPA Interaction., 12 (1): [PMID:33488965] [10.1021/acsmedchemlett.0c00422] |
Source(1):