Details of the Drug

General Information of Drug (ID: DMBKL6O)

• Drug Name: SOR-C13

Indication

Disease Entry	ICD 11	Status	REF
Alzheimer disease	8A20	Phase 1	[1]
Ovarian cancer	2C73	Phase 1	[2]
Solid tumour/cancer	2A00-2F9Z	Phase 1	[1]

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1565.8
  Logarithm of the Partition Coefficient (xlogp); -9.1
  Rotatable Bond Count (rotbonds); 50
  Hydrogen Bond Donor Count (hbonddonor); 20
  Hydrogen Bond Acceptor Count (hbondacc); 24
• Chemical Identifiers:
  Formula: C72H116N20O19
  IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
  Canonical SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)N
  InChI: InChI=1S/C72H116N20O19/c1-39(2)31-48(84-63(102)49(33-42-17-8-7-9-18-42)85-60(99)46(24-25-56(94)95)81-59(98)44(75)19-10-12-26-73)62(101)88-52(34-43-36-78-38-80-43)70(109)92-30-16-23-55(92)67(106)89-53(37-93)65(104)82-45(20-11-13-27-74)61(100)90-58(41(5)6)68(107)86-50(35-57(96)97)64(103)87-51(32-40(3)4)69(108)91-29-15-22-54(91)66(105)83-47(71(110)111)21-14-28-79-72(76)77/h7-9,17-18,36,38-41,44-55,58,93H,10-16,19-35,37,73-75H2,1-6H3,(H,78,80)(H,81,98)(H,82,104)(H,83,105)(H,84,102)(H,85,99)(H,86,107)(H,87,103)(H,88,101)(H,89,106)(H,90,100)(H,94,95)(H,96,97)(H,110,111)(H4,76,77,79)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,58-/m0/s1
  InChIKey: LGANPTNILMNMES-TVNHODDRSA-N
• Cross-matching ID:
  PubChem CID: 121596688
  ChEBI ID: CHEMBL4228250
  CAS Number: 1187852-48-7
  UNII: C79B5A73C4
  DrugBank ID: DB15366
  TTD ID: D06UWF
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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Transient receptor potential cation channel V6 (TRPV6)	TTBK14N	TRPV6_HUMAN	Inhibitor	[3]

References

• [1] Antibodies and venom peptides: new modalities for ion channels. Nat Rev Drug Discov. 2019 May;18(5):339-357.
• [2] ClinicalTrials.gov (NCT01578564) Safety and Tolerability Study of SOR-C13 in Subjects With Advanced Cancers Commonly Known to Express the TRPV6 Channel. U.S. National Institutes of Health.
• [3] In vivo detection of human TRPV6-rich tumors with anti-cancer peptides derived from soricidin. PLoS One. 2013;8(3):e58866.