Details of the Drug

General Information of Drug (ID: DMLDWHP)

Drug Name
ATI-2341
Synonyms ATI-2346; ATI-2756; ATI-2766; CXCR4 agonists (cancer/bone marrow transplantation), Ascent; Pepducins (cancer/bone marrow transplantation), Ascent
Indication
Disease Entry ICD 11 Status REF
Bone marrow transplantation QB63.6 Investigative [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 2256.8
Logarithm of the Partition Coefficient (xlogp) -1.6
Rotatable Bond Count (rotbonds) 89
Hydrogen Bond Donor Count (hbonddonor) 32
Hydrogen Bond Acceptor Count (hbondacc) 32
Chemical Identifiers
Formula
C104H178N26O25S2
IUPAC Name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoic acid
Canonical SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C104H178N26O25S2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-35-84(136)116-75(46-53-156-7)88(140)115-60-85(137)117-78(57-65-36-40-67(133)41-37-65)97(149)123-74(44-45-83(108)135)94(146)119-69(30-22-25-48-105)89(141)118-70(31-23-26-49-106)90(142)125-77(55-62(2)3)96(148)121-73(34-29-52-114-104(111)112)93(145)129-82(61-131)100(152)124-76(47-54-157-8)95(147)130-87(64(6)132)101(153)127-80(59-86(138)139)99(151)120-71(32-24-27-50-107)91(143)126-79(58-66-38-42-68(134)43-39-66)98(150)122-72(33-28-51-113-103(109)110)92(144)128-81(102(154)155)56-63(4)5/h36-43,62-64,69-82,87,131-134H,9-35,44-61,105-107H2,1-8H3,(H2,108,135)(H,115,140)(H,116,136)(H,117,137)(H,118,141)(H,119,146)(H,120,151)(H,121,148)(H,122,150)(H,123,149)(H,124,152)(H,125,142)(H,126,143)(H,127,153)(H,128,144)(H,129,145)(H,130,147)(H,138,139)(H,154,155)(H4,109,110,113)(H4,111,112,114)/t64-,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,87+/m1/s1
InChIKey
YMLOFEANRZSEGQ-QNHYGVTPSA-N
Cross-matching ID
PubChem CID
121513892
TTD ID
D0A7GH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
C-X-C chemokine receptor type 4 (CXCR4) TTBID49 CXCR4_HUMAN Agonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Bone marrow transplantation
ICD Disease Classification QB63.6
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
C-X-C chemokine receptor type 4 (CXCR4) DTT CXCR4 7.10E-15 -0.4 -0.69
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 71).