Details of the Drug

General Information of Drug (ID: DMYJ2QB)

• Drug Name: D2A21
• Synonyms: Demegel (Demegen, US, US); Alanyl-L-phenylalanyl-L-alanyl-L-phenylalanine

Indication

Disease Entry	ICD 11	Status	REF
Burn and burn infection	ND90-NE2Z	Phase 3	[1]

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 2775.4
  Logarithm of the Partition Coefficient (xlogp); 2
  Rotatable Bond Count (rotbonds); 97
  Hydrogen Bond Donor Count (hbonddonor); 33
  Hydrogen Bond Acceptor Count (hbondacc); 34
• Chemical Identifiers:
  Formula: C144H212N32O24
  IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
  Canonical SMILES: C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](C)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](C)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)O)NC(=O)[C@H](CC8=CC=CC=C8)N
  InChI: InChI=1S/C144H212N32O24/c1-91(155-128(183)105(154)83-97-49-15-7-16-50-97)122(177)161-106(65-31-40-74-145)129(184)165-111(70-36-45-79-150)134(189)172-117(86-100-55-21-10-22-56-100)139(194)156-93(3)124(179)163-108(67-33-42-76-147)131(186)167-114(73-39-48-82-153)137(192)175-120(89-103-61-27-13-28-62-103)143(198)169-110(69-35-44-78-149)132(187)168-113(72-38-47-81-152)136(191)174-119(88-102-59-25-12-26-60-102)140(195)157-92(2)123(178)162-107(66-32-41-75-146)130(185)166-112(71-37-46-80-151)135(190)173-118(87-101-57-23-11-24-58-101)141(196)158-94(4)125(180)164-109(68-34-43-77-148)133(188)171-116(85-99-53-19-9-20-54-99)142(197)159-95(5)126(181)170-115(84-98-51-17-8-18-52-98)138(193)160-96(6)127(182)176-121(144(199)200)90-104-63-29-14-30-64-104/h7-30,49-64,91-96,105-121H,31-48,65-90,145-154H2,1-6H3,(H,155,183)(H,156,194)(H,157,195)(H,158,196)(H,159,197)(H,160,193)(H,161,177)(H,162,178)(H,163,179)(H,164,180)(H,165,184)(H,166,185)(H,167,186)(H,168,187)(H,169,198)(H,170,181)(H,171,188)(H,172,189)(H,173,190)(H,174,191)(H,175,192)(H,176,182)(H,199,200)/t91-,92-,93-,94-,95-,96-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-/m0/s1
  InChIKey: WVRNJUBRGDUHNI-CPOCOYSOSA-N
• Cross-matching ID:
  PubChem CID: 16199213
  TTD ID: D03RCV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Cell membrane (Bact CM)	TTXT4D5	NOUNIPROTAC	Modulator	[2]

References

• [1] Antimicrobial host defence peptides: functions and clinical potential. Nat Rev Drug Discov. 2020 May;19(5):311-332.
• [2] In Vitro Microbicidal Activities of Cecropin Peptides D2A21 and D4E1 and Gel Formulations Containing 0.1 to 2% D2A21 against Chlamydia trachomatis. Antimicrob Agents Chemother. 2002 January; 46(1): 34-41.