| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 11th, 2009 | 28 | No |
Popular Name: 2-[1-(4-Chlorobenzyl)-1H-indol-3-yl]-2-oxo-N-(4-pyridinyl)acetamide 2-[1-(4-Chlorobenzyl)-1H-indol-3…
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CAS Number: 204205-90-3
2-(1-(4-Chlorobenzyl)-1H-indol-3-yl)-2-oxo-N-(pyridin-4-yl)acetamide
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 3.47 | 10.69 | -11.53 | 1 | 5 | 0 | 64 | 389.842 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80166-4-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other | Other | 72 | 0.36 | Functional ≤ 10μM |
| Z80193-2-O | L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other | Other | 44 | 0.37 | Functional ≤ 10μM |
| Z80224-5-O | MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other | Other | 5416 | 0.26 | Functional ≤ 10μM |
| Z80231-1-O | MCF7S (Breast Carcinoma Cells) (cluster #1 Of 2), Other | Other | 1134 | 0.30 | Functional ≤ 10μM |
| Z80255-2-O | MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other | Other | 7371 | 0.26 | Functional ≤ 10μM |
| Z80347-1-O | NUGC-3 (Gastric Carcinoma Cells) (cluster #1 Of 2), Other | Other | 524 | 0.31 | Functional ≤ 10μM |
| Z80362-1-O | P388 (Lymphoma Cells) (cluster #1 Of 8), Other | Other | 77 | 0.36 | Functional ≤ 10μM |
| Z80493-1-O | SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other | Other | 77 | 0.36 | Functional ≤ 10μM |
| Z81252-3-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other | Other | 74 | 0.36 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 72 | 0.36 | Functional ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 44 | 0.37 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 5416 | 0.26 | Functional ≤ 10μM |
| Z80231 | Z80231 | MCF7S (Breast Carcinoma Cells) | 1134 | 0.30 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 74 | 0.36 | Functional ≤ 10μM |
| Z80255 | Z80255 | MES-SA/DxS (Uterine Sarcoma Cells) | 3018 | 0.28 | Functional ≤ 10μM |
| Z80347 | Z80347 | NUGC-3 (Gastric Carcinoma Cells) | 524 | 0.31 | Functional ≤ 10μM |
| Z80362 | Z80362 | P388 (Lymphoma Cells) | 77 | 0.36 | Functional ≤ 10μM |
| Z80493 | Z80493 | SK-OV-3 (Ovarian Carcinoma Cells) | 77 | 0.36 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.