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ID: ALA1419344
PubChem CID: 5731886
Max Phase: Preclinical
Molecular Formula: C20H24N2O4S
Molecular Weight: 388.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NC(C)(C)C)cc1OC
Standard InChI: InChI=1S/C20H24N2O4S/c1-20(2,3)22-19(24)15(12-14-7-6-10-27-14)21-18(23)13-8-9-16(25-4)17(11-13)26-5/h6-12H,1-5H3,(H,21,23)(H,22,24)/b15-12+
Standard InChI Key: XAKLDGGYOZPWRK-NTCAYCPXSA-N
Molfile:
RDKit 2D 27 28 0 0 0 0 0 0 0 0999 V2000 -3.1423 -1.5218 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9038 3.9131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 4.7381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1893 1.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 0.2006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7604 1.0256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0459 -1.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 2.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7604 0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 1.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1893 3.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 3.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1893 2.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0459 -0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7604 2.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 -0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7604 3.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 -1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8074 -1.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8873 -2.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0623 -2.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 -2.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0811 -0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 -1.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6183 3.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1893 5.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 1 21 1 0 2 11 1 0 2 26 1 0 3 12 1 0 3 27 1 0 4 10 2 0 5 14 2 0 6 9 1 0 6 10 1 0 7 14 1 0 7 19 1 0 8 10 1 0 8 13 1 0 8 15 2 0 9 14 1 0 9 16 2 0 11 12 1 0 11 13 2 0 12 17 2 0 15 17 1 0 16 18 1 0 18 20 2 0 19 23 1 0 19 24 1 0 19 25 1 0 20 22 1 0 21 22 2 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: 388.49 | Molecular Weight (Monoisotopic): 388.1457 | AlogP: 3.45 | #Rotatable Bonds: 6 |
Polar Surface Area: 76.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 12.94 | CX Basic pKa: ┄ | CX LogP: 2.72 | CX LogD: 2.72 |
Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.74 | Np Likeness Score: -1.49 |
1. PubChem BioAssay data set, |
Source(1):