| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 11th, 2004 | 19 | No |
Popular Name: Melphalan Melphalan
Find On: PubMed — Wikipedia — Google
CAS Numbers: 148-82-3 , 531-76-0 , [148-82-3]
148-82-3; Alkeran (TN); D00369; Melphalan (JP16/USP/INN)
148-82-3; Melphalan; Prestwick_1006
4-[bis(2-Chloroethyl)amino]-L-phenylalanine
531-76-0; C19256; Merphalan; Sarcolysin
melfalano; melphalan; melphalanum
| 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) | 0.08 | 6.61 | -40.9 | 3 | 4 | 0 | 71 | 305.205 | 8 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 3.58e-01 g/l | DrugBank-approved |
| Therapy | antineoplastic, alkylating agent | SMDC Iconix |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z103204-1-O | A427 (cluster #1 Of 4), Other | Other | 5130 | 0.39 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 10000 | 0.37 | Functional ≤ 10μM |
| Z50587-3-O | Homo Sapiens (cluster #3 Of 9), Other | Other | 3240 | 0.40 | Functional ≤ 10μM |
| Z80008-2-O | 5637 (Epithelial Bladder Carcinoma Cells) (cluster #2 Of 3), Other | Other | 310 | 0.48 | Functional ≤ 10μM |
| Z80035-2-O | B16 (Melanoma Cells) (cluster #2 Of 7), Other | Other | 2200 | 0.42 | Functional ≤ 10μM |
| Z80064-7-O | CCRF-CEM (T-cell Leukemia) (cluster #7 Of 9), Other | Other | 6170 | 0.38 | Functional ≤ 10μM |
| Z80112-1-O | DAN-G (cluster #1 Of 2), Other | Other | 2650 | 0.41 | Functional ≤ 10μM |
| Z80156-4-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 12), Other | Other | 2040 | 0.42 | Functional ≤ 10μM |
| Z80193-10-O | L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other | Other | 981 | 0.44 | Functional ≤ 10μM |
| Z80211-2-O | LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other | Other | 4900 | 0.39 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 5700 | 0.39 | Functional ≤ 10μM |
| Z80231-2-O | MCF7S (Breast Carcinoma Cells) (cluster #2 Of 2), Other | Other | 300 | 0.48 | Functional ≤ 10μM |
| Z80285-2-O | MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other | Other | 3240 | 0.40 | Functional ≤ 10μM |
| Z80362-3-O | P388 (Lymphoma Cells) (cluster #3 Of 8), Other | Other | 220 | 0.49 | Functional ≤ 10μM |
| Z80473-1-O | SISO (cluster #1 Of 2), Other | Other | 1000 | 0.44 | Functional ≤ 10μM |
| Z80604-1-O | YAPC (cluster #1 Of 2), Other | Other | 5950 | 0.39 | Functional ≤ 10μM |
| Z80807-1-O | D283 Cell Line (cluster #1 Of 1), Other | Other | 6800 | 0.38 | Functional ≤ 10μM |
| Z80874-3-O | CEM (T-cell Leukemia) (cluster #3 Of 7), Other | Other | 2500 | 0.41 | Functional ≤ 10μM |
| Z80887-1-O | H2981 Cell Line (cluster #1 Of 1), Other | Other | 5000 | 0.39 | Functional ≤ 10μM |
| Z81072-6-O | Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other | Other | 2200 | 0.42 | Functional ≤ 10μM |
| Z81235-1-O | M4Beu Cell Line (cluster #1 Of 1), Other | Other | 1200 | 0.44 | Functional ≤ 10μM |
| Z81247-2-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other | Other | 1900 | 0.42 | Functional ≤ 10μM |
| Z81252-3-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other | Other | 5700 | 0.39 | Functional ≤ 10μM |
| Z81338-1-O | T-cells (cluster #1 Of 3), Other | Other | 2200 | 0.42 | Functional ≤ 10μM |
| Z80874-2-O | CEM (T-cell Leukemia) (cluster #2 Of 4), Other | Other | 2470 | 0.41 | ADME/T ≤ 10μM |
| Z81325-1-O | SR (Leukemia Cells) (cluster #1 Of 1), Other | Other | 1860 | 0.42 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80008 | Z80008 | 5637 (Epithelial Bladder Carcinoma Cells) | 310 | 0.48 | Functional ≤ 10μM |
| Z103204 | Z103204 | A427 | 5130 | 0.39 | Functional ≤ 10μM |
| Z80035 | Z80035 | B16 (Melanoma Cells) | 2200 | 0.42 | Functional ≤ 10μM |
| Z80064 | Z80064 | CCRF-CEM (T-cell Leukemia) | 6170 | 0.38 | Functional ≤ 10μM |
| Z80874 | Z80874 | CEM (T-cell Leukemia) | 2470 | 0.41 | Functional ≤ 10μM |
| Z80807 | Z80807 | D283 Cell Line | 6800 | 0.38 | Functional ≤ 10μM |
| Z80112 | Z80112 | DAN-G | 2650 | 0.41 | Functional ≤ 10μM |
| Z80887 | Z80887 | H2981 Cell Line | 5000 | 0.39 | Functional ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 1900 | 0.42 | Functional ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 2040 | 0.42 | Functional ≤ 10μM |
| Z50587 | Z50587 | Homo Sapiens | 2200 | 0.42 | Functional ≤ 10μM |
| Z81072 | Z81072 | Jurkat (Acute Leukemic T-cells) | 2200 | 0.42 | Functional ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 1097.64 | 0.44 | Functional ≤ 10μM |
| Z80211 | Z80211 | LoVo (Colon Adenocarcinoma Cells) | 4090 | 0.40 | Functional ≤ 10μM |
| Z81235 | Z81235 | M4Beu Cell Line | 1200 | 0.44 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 3710 | 0.40 | Functional ≤ 10μM |
| Z80231 | Z80231 | MCF7S (Breast Carcinoma Cells) | 300 | 0.48 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 3900 | 0.40 | Functional ≤ 10μM |
| Z80285 | Z80285 | MOLT-4 (Acute T-lymphoblastic Leukemia Cells) | 3240 | 0.40 | Functional ≤ 10μM |
| Z80362 | Z80362 | P388 (Lymphoma Cells) | 220 | 0.49 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 10000 | 0.37 | Functional ≤ 10μM |
| Z80473 | Z80473 | SISO | 1000 | 0.44 | Functional ≤ 10μM |
| Z81338 | Z81338 | T-cells | 2200 | 0.42 | Functional ≤ 10μM |
| Z80604 | Z80604 | YAPC | 5950 | 0.39 | Functional ≤ 10μM |
| Z80874 | Z80874 | CEM (T-cell Leukemia) | 2470 | 0.41 | ADME/T ≤ 10μM |
| Z81325 | Z81325 | SR (Leukemia Cells) | 1860 | 0.42 | ADME/T ≤ 10μM |
