UCSF

ZINC02539484

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 8 No

Popular Name: Mechlorethamine Mechlorethamine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 51-75-2 , 55-86-7 , 55-86-7, 51-75-2 [mechlor , 55-86-7, 51-75-2 [mechlorethamine] , [55-86-7]

Other Names:

1,5-Dichloro-3-methyl-3-azapentane hydrochloride; 2,2'-Dichloro-N-methyldiethylamine hydrochloride; 2-chloro-N-(2-chloroethyl)-N-methylethanamine hydrochloride; Bis(2-chloroethyl)methylamine hydrochloride; Chloramin; Chlorethamine; Chlormethine hydrochlor

2,2'-Dichloro-N-methyldiethylamine; 2,2'-Dichlorodiethyl-methylamine; 2-chloro-N-(2-chloroethyl)-N-methylethanamine; Antimit; BRN 0605323; Bis(2-chloroethyl)methylamine; Bis(beta-chloroethyl) methylamine; Bis(beta-chloroethyl)methylamine; C 6866; C5H11Cl2

2,2'-dichloro-N-methyldiethylamine; N-methyl-bis(2-chloroethyl)amine; N-methyl-bis(beta-chloroethyl)amine; beta,beta'-dichlorodiethyl-N-methylamine; bis(2-chloroethyl)methylamine; bis(beta-chloroethyl)methylamine; chlormethine; methylbis(2-chloroethyl)ami

51-75-2; C07115; Chlormethine; Mechlorethamine; Nitrogen mustard

51-75-2; Chlormethine (INN); D07671; Mechlorethamine

55-86-7; Mechlorethamine hydrochloride; Prestwick_37

BAN); Mechlorethamine HCl (FDA

Caryolysin

Caryolysine

CHEBI:25557; CHEBI:6708

Chlorethazine

Chlorethazine;Chlormethine;HN2;MBA;Mechloroethamine;Mecloretamina;Mustine;Nitrogen mustard

Chlormethine

Chlormethine (BAN

Chlormethine (hydrochloride)

Chlormethine (INN

Chloromethine hydrochloride

Cloramin

Dichloren

Embichin

HN2

INN); Mechlorethamine Hydrochloride (FDA

LS-190007

MBA

mechlorethamine hydrochloride

Mechloroethamine

Mecloretamina

MUSTARDGEN

Mustargen

Mustine

Mutagen

Nitrogen mustard

USP); Nitrogen Mustard N-Oxide HCl (JAN)

USP); Nitrogen Mustard N-Oxide Hydrochloride (JAN)

Download: MOL2 SDF SMILES Flexibase

Physical Representations

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) 1.55 5.38 -39.46 1 1 1 4 157.064 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.34e+01 g/l DrugBank-approved
Therapy antineoplastic, alkylating agent SMDC Iconix
Patent Database Links EP1537858; EP1538164; EP1580188; EP1710256; EP1717247; EP1728863; EP1759700; EP1900742; EP1900823; EP1949898; EP1990342; US2002165218; US2004254182; US2005002945; US2005009845; US2005059641; US2005065152; US2005096381; US2005130980; US2005267175; US200600 ChEBI
UniProt Database Links FAN1_CAEEL; HMN2_HUMAN; NOTC2_HUMAN; PSO2_YEAST; TEHN2_ODOHA ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80125-3-O DU-145 (Prostate Carcinoma) (cluster #3 Of 9), Other Other 7600 0.90 Functional ≤ 10μM
Z80133-3-O EMT6 (Mammary Carcinoma Cells) (cluster #3 Of 3), Other Other 150 1.19 Functional ≤ 10μM
Z80493-5-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #5 Of 6), Other Other 1090 1.04 Functional ≤ 10μM
Z80667-2-O AA8 (cluster #2 Of 2), Other Other 2000 1.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80667 Z80667 AA8 2000 1.00 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 7600 0.90 Functional ≤ 10μM
Z80133 Z80133 EMT6 (Mammary Carcinoma Cells) 150 1.19 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 1090 1.04 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )