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ID: ALA4166245
PubChem CID: 145953780
Max Phase: Preclinical
Molecular Formula: C16H11NO7
Molecular Weight: 329.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CC(c1ccco1)N1C(=O)c2ccc(C(=O)O)cc2C1=O
Standard InChI: InChI=1S/C16H11NO7/c18-13(19)7-11(12-2-1-5-24-12)17-14(20)9-4-3-8(16(22)23)6-10(9)15(17)21/h1-6,11H,7H2,(H,18,19)(H,22,23)
Standard InChI Key: XZOMMULEAGQNTL-UHFFFAOYSA-N
Molfile:
RDKit 2D 24 26 0 0 0 0 0 0 0 0999 V2000 10.7789 -15.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7778 -15.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4858 -16.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4840 -14.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1926 -15.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1975 -15.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9818 -16.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4618 -15.5722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9740 -14.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2790 -15.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6918 -16.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6834 -14.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5006 -14.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9050 -14.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9134 -15.5577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2389 -17.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2220 -14.1305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3683 -17.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9788 -17.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6842 -17.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5094 -16.3516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0711 -14.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0709 -13.9460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3635 -15.1720 0.0000 O 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 1 0 8 9 1 0 9 5 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 7 16 2 0 9 17 2 0 11 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 11 1 0 1 22 1 0 22 23 2 0 22 24 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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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: 329.26 | Molecular Weight (Monoisotopic): 329.0536 | AlogP: 1.79 | #Rotatable Bonds: 5 |
Polar Surface Area: 125.12 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 3.26 | CX Basic pKa: ┄ | CX LogP: 1.13 | CX LogD: -5.40 |
Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.80 | Np Likeness Score: -0.74 |
1. Kashif M, Chacón-Vargas KF, López-Cedillo JC, Nogueda-Torres B, Paz-González AD, Ramírez-Moreno E, Agusti R, Uhrig ML, Reyes-Arellano A, Peralta-Cruz J, Ashfaq M, Rivera G.. (2018) Synthesis, molecular docking and biological evaluation of novel phthaloyl derivatives of 3-amino-3-aryl propionic acids as inhibitors of Trypanosoma cruzi trans-sialidase., 156 [PMID:30006170] [10.1016/j.ejmech.2018.07.005] |
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