| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 17 | No |
Popular Name: N-[4-(tert-butyl)phenyl]-N'-(2-chloroethyl)urea N-[4-(tert-butyl)phenyl]-N'-(2-c…
Find On: PubMed — Wikipedia — Google
CAS Numbers: 118202-59-8 , N/A , [118202-59-8]
1-(4-(tert-Butyl)phenyl)-3-(2-chloroethyl)urea
| 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) | 3.76 | -1.33 | -9.94 | 2 | 3 | 0 | 41 | 254.761 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| melting_point | 1.260000000000000e+002 - 1.280000000000000e+002 | KeyOrganics |
| melting_point | 126 - 128 | KeyOrganics |
| MP | 126-128° | Matrix Scientific |
| Purity | >95% | Matrix Scientific |
| Warnings | IRRITANT | Matrix Scientific |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80035-2-O | B16 (Melanoma Cells) (cluster #2 Of 7), Other | Other | 8000 | 0.42 | Functional ≤ 10μM |
| Z80088-3-O | CHO (Ovarian Cells) (cluster #3 Of 4), Other | Other | 7600 | 0.42 | Functional ≤ 10μM |
| Z80096-2-O | CHO-TAX 5-6 (cluster #2 Of 2), Other | Other | 3100 | 0.45 | Functional ≤ 10μM |
| Z80166-4-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other | Other | 9100 | 0.42 | Functional ≤ 10μM |
| Z80186-11-O | K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other | Other | 3600 | 0.45 | Functional ≤ 10μM |
| Z80193-10-O | L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other | Other | 3300 | 0.45 | Functional ≤ 10μM |
| Z80211-2-O | LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other | Other | 4100 | 0.44 | Functional ≤ 10μM |
| Z80362-3-O | P388 (Lymphoma Cells) (cluster #3 Of 8), Other | Other | 5200 | 0.44 | Functional ≤ 10μM |
| Z80532-3-O | T-24 (Bladder Carcinoma Cells) (cluster #3 Of 6), Other | Other | 6300 | 0.43 | Functional ≤ 10μM |
| Z81252-3-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other | Other | 6200 | 0.43 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80035 | Z80035 | B16 (Melanoma Cells) | 8000 | 0.42 | Functional ≤ 10μM |
| Z80088 | Z80088 | CHO (Ovarian Cells) | 6300 | 0.43 | Functional ≤ 10μM |
| Z80096 | Z80096 | CHO-TAX 5-6 | 3100 | 0.45 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 4000 | 0.44 | Functional ≤ 10μM |
| Z80186 | Z80186 | K562 (Erythroleukemia Cells) | 3500 | 0.45 | Functional ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 3000 | 0.45 | Functional ≤ 10μM |
| Z80211 | Z80211 | LoVo (Colon Adenocarcinoma Cells) | 4100 | 0.44 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 6200 | 0.43 | Functional ≤ 10μM |
| Z80362 | Z80362 | P388 (Lymphoma Cells) | 5200 | 0.44 | Functional ≤ 10μM |
| Z80532 | Z80532 | T-24 (Bladder Carcinoma Cells) | 6300 | 0.43 | Functional ≤ 10μM |
