Details of the Drug

General Information of Drug (ID: DME6UNO)

• Drug Name: M012
• Synonyms: Benzal chloride; 98-87-3; (DICHLOROMETHYL)BENZENE; alpha,alpha-Dichlorotoluene; Benzylidene chloride; Benzene, (dichloromethyl)-; Benzyl dichloride; Dichloromethylbenzene; Benzylene chloride; Chlorobenzal; Dichlorophenylmethane; DICHLOROTOLUENE; Chlorure de benzylidene; Benzene, dichloromethyl-; RCRA waste number U017; NSC 7915; Benzylidene dichloride; UNII-222447TR16; 29797-40-8; alpha,alpha-Dichlorotoluene; CHEBI:82273; Toluene, .alpha.,.alpha.-dichloro-; 222447TR16; DSSTox_CID_5014; DSSTox_RID_77628; DSSTox_GSID_25014; CAS-98-87-3; CCRIS 959; Toluene, alpha,alpha-dichloro-; Cloruro de bencilideno; Chlorure de benzylidene [French]; Cloruro de bencilideno [Spanish]; HSDB 5322; EINECS 202-709-2; UN1886; RCRA waste no. U017; benzalchlorid; BRN 1099407; AI3-28597; chlorobenzyl chloride; EINECS 249-854-8; Benzal chloride???; WLN: GYGR; 1-(dichloromethyl)benzene; alpha-alpha-Dichlorotoluene; EC 202-709-2; EC 249-854-8; SCHEMBL28353; 4-05-00-00817 (Beilstein Handbook Reference); alpha,alpha-Dichlortoluene; CHEMBL1412576; DTXSID6025014; Cl[C](Cl)C1=CC=CC=C1; NSC7915; alpha,alpha-Dichlorotoluene, 95%; ALPHA,ALPHA-DICHLORO-TOLUENE; NSC-7915; ZINC1586312; Tox21_201313; Tox21_300171; MFCD00000829; AKOS015902605; FS-4304; MCULE-5551252494; Toluene, alpha,alpha-dichloro- (8CI); UN 1886; NCGC00091362-01; NCGC00091362-02; NCGC00091362-03; NCGC00254144-01; NCGC00258865-01; Benzylidene chloride [UN1886] [Poison]; FT-0694812; C19165; Q419420; alpha,alpha-Dichlorotoluene, PESTANAL(R), analytical standard

Indication

Disease Entry	ICD 11	Status	REF
Myelodysplastic syndrome	2A37	Phase 1	[1]
Polycythemia vera	2A20.4	Phase 1	[1]
Thalassemia	3A50	Phase 1	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 161.03
  Logarithm of the Partition Coefficient (xlogp); 3
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 0
• Chemical Identifiers:
  Formula: C7H6Cl2
  IUPAC Name: dichloromethylbenzene
  Canonical SMILES: C1=CC=C(C=C1)C(Cl)Cl
  InChI: InChI=1S/C7H6Cl2/c8-7(9)6-4-2-1-3-5-6/h1-5,7H
  InChIKey: CAHQGWAXKLQREW-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 7411
  ChEBI ID: CHEBI:82273
  CAS Number: 98-87-3
  TTD ID: D5W7BG
• Repurposed Drugs (RPD): Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Solute carrier family 40 member 1 (SLC40A1)	TT6Y1PG	S40A1_HUMAN	Agonist	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Myelodysplastic syndrome
• ICD Disease Classification: 2A37

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Solute carrier family 40 member 1 (SLC40A1)	DTT	SLC40A1	6.38E-02	0.15	0.5

References

• [1] Targeting iron metabolism in drug discovery and delivery. Nat Rev Drug Discov. 2017 Jun;16(6):400-423.
• [2] Hepcidin agonists as therapeutic tools. Blood. 2018 Apr 19;131(16):1790-1794.