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ID: ALA5170954
PubChem CID: 168270908
Max Phase: Preclinical
Molecular Formula: C27H25F3N2O4
Molecular Weight: 498.50
Associated Items:
Canonical SMILES: COc1ccc(Cn2c(C(=O)O)c(CNCc3cccc(OC)c3)c3ccc(C(F)(F)F)cc32)cc1
Standard InChI: InChI=1S/C27H25F3N2O4/c1-35-20-9-6-17(7-10-20)16-32-24-13-19(27(28,29)30)8-11-22(24)23(25(32)26(33)34)15-31-14-18-4-3-5-21(12-18)36-2/h3-13,31H,14-16H2,1-2H3,(H,33,34)
Standard InChI Key: SFFXRHBUCVXNEO-UHFFFAOYSA-N
Molfile:
RDKit 2D 36 39 0 0 0 0 0 0 0 0999 V2000 -1.0596 -0.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 -0.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 -1.3389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3675 -0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2396 1.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0253 1.0592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1565 1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6385 0.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1509 -0.3267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4025 -1.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2087 -1.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7635 -0.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -0.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 -1.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2681 -2.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4614 -2.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6156 -1.8513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1990 -1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4627 0.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3155 1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4947 1.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6216 1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0340 1.8899 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0340 0.4609 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4466 1.1754 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6361 1.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4217 1.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5968 0.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3804 0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9913 0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8188 1.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0351 1.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4021 2.2465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1990 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 2 3 1 0 4 2 1 0 4 5 2 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 4 1 0 10 11 1 0 11 12 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 12 17 1 0 15 18 1 0 18 19 1 0 9 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 8 23 1 0 21 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 7 28 1 0 28 29 1 0 30 29 2 0 31 30 1 0 32 31 2 0 33 32 1 0 34 33 2 0 29 34 1 0 33 35 1 0 35 36 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: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 498.50 | Molecular Weight (Monoisotopic): 498.1766 | AlogP: 5.71 | #Rotatable Bonds: 9 |
Polar Surface Area: 72.72 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 2 |
#RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 3.12 | CX Basic pKa: 8.55 | CX LogP: 2.97 | CX LogD: 2.95 |
Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.31 | Np Likeness Score: -1.09 |
1. Gao Z, Fan T, Chen L, Yang M, Wai Wong VK, Chen D, Liu Z, Zhou Y, Wu W, Qiu Z, Zhang C, Li Y, Jiang Y.. (2022) Design, synthesis and antitumor evaluation of novel 1H-indole-2-carboxylic acid derivatives targeting 14-3-3η protein., 238 [PMID:35525080] [10.1016/j.ejmech.2022.114402] |
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