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ID: ALA4874153
PubChem CID: 47444507
Max Phase: Preclinical
Molecular Formula: C16H13BrFNO
Molecular Weight: 334.19
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(Cc1ccc(F)cc1)N1CCc2cc(Br)ccc21
Standard InChI: InChI=1S/C16H13BrFNO/c17-13-3-6-15-12(10-13)7-8-19(15)16(20)9-11-1-4-14(18)5-2-11/h1-6,10H,7-9H2
Standard InChI Key: MQWAYQLAUMAPCE-UHFFFAOYSA-N
Molfile:
RDKit 2D 20 22 0 0 0 0 0 0 0 0999 V2000 3.9442 -2.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9431 -3.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6511 -3.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6493 -1.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3579 -2.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3582 -3.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1369 -3.3501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6179 -2.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1364 -2.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3896 -4.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1890 -4.2969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2364 -1.8739 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.8430 -4.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0957 -5.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5478 -6.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7999 -6.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6001 -7.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1476 -6.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8925 -5.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8539 -7.8405 0.0000 F 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 7 10 1 0 10 11 2 0 1 12 1 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 M END
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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 |
Molecular Weight: 334.19 | Molecular Weight (Monoisotopic): 333.0165 | AlogP: 3.72 | #Rotatable Bonds: 2 |
Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.86 | CX LogD: 3.86 |
Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.82 | Np Likeness Score: -1.64 |
1. Wang SY, Liu X, Meng LW, Li MM, Li YR, Yu GX, Song J, Zhang HY, Chen P, Zhang SY, Hu T.. (2021) WITHDRAWN: Discovery of indoline derivatives as anticancer agents via inhibition of tubulin polymerization., 45 [PMID:34022412] [10.1016/j.bmcl.2021.128131] |
2. Wang SY, Liu X, Meng LW, Li MM, Li YR, Yu GX, Song J, Zhang HY, Chen P, Zhang SY, Hu T.. (2021) Discovery of indoline derivatives as anticancer agents via inhibition of tubulin polymerization., 43 [PMID:33965530] [10.1016/j.bmcl.2021.128095] |
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