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ID: ALA3400989
PubChem CID: 73669820
Max Phase: Preclinical
Molecular Formula: C25H22N2O5S
Molecular Weight: 462.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)c1ccc(OCc2ccc3nsnc3c2)cc1OC(CCC(=O)O)c1ccccc1
Standard InChI: InChI=1S/C25H22N2O5S/c1-16(28)20-9-8-19(31-15-17-7-10-21-22(13-17)27-33-26-21)14-24(20)32-23(11-12-25(29)30)18-5-3-2-4-6-18/h2-10,13-14,23H,11-12,15H2,1H3,(H,29,30)
Standard InChI Key: OBOOWVLIZKMMIV-UHFFFAOYSA-N
Molfile:
RDKit 2D 33 36 0 0 0 0 0 0 0 0999 V2000 -6.2443 5.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9402 5.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9300 3.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2240 2.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5281 3.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5383 5.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8212 2.9576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8089 1.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1021 0.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5014 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4097 1.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7000 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6827 -0.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3750 -1.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0848 -0.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2091 1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9015 0.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6267 2.9927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3300 3.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0267 3.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2609 3.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 3.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0191 1.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8415 5.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8479 7.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8777 5.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8683 1.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8893 -0.4534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2982 0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5858 1.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 0.5254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0937 -0.8491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6283 -0.6976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 9 1 0 10 16 1 0 16 17 1 0 3 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 30 1 0 29 23 1 0 23 20 2 0 6 24 1 0 24 25 2 0 24 26 1 0 17 27 2 0 17 28 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 29 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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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: 462.53 | Molecular Weight (Monoisotopic): 462.1249 | AlogP: 5.46 | #Rotatable Bonds: 10 |
Polar Surface Area: 98.61 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 3.85 | CX Basic pKa: ┄ | CX LogP: 4.87 | CX LogD: 1.63 |
Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.31 | Np Likeness Score: -0.57 |
1. Cai J, Liu L, Hong KH, Wang P, Li L, Cao M, Sun C, Wu X, Zong X, Chen J, Ji M.. (2015) Discovery of phenoxybutanoic acid derivatives as potent endothelin antagonists with antihypertensive activity., 23 (4): [PMID:25614116] [10.1016/j.bmc.2015.01.003] |
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