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]
Structure
3D MOL is unavailable 2D MOL
#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
CAS Number
1187852-48-7
DrugBank ID
DB15366
TTD ID
D06UWF
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
Transient receptor potential cation channel V6 (TRPV6) TTBK14N TRPV6_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.