Details of the Drug

General Information of Drug (ID: DMCSN9M)

Drug Name

F-G-G-F-T-G-A-R-K-S-A-R-K-L-MeA-N-Q-COOH

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1823.1

Logarithm of the Partition Coefficient (xlogp)

-10

Rotatable Bond Count (rotbonds)

64

Hydrogen Bond Donor Count (hbonddonor)

29

Hydrogen Bond Acceptor Count (hbondacc)

27

Chemical Identifiers

Formula: C80H131N27O22
IUPAC Name: (2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
Canonical SMILES: C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O
InChI: InChI=1S/C80H131N27O22/c1-42(2)34-57(77(127)107(7)45(5)67(117)103-56(37-60(85)111)73(123)102-54(78(128)129)28-29-59(84)110)104-71(121)50(24-14-16-30-81)100-70(120)53(27-19-33-91-80(88)89)99-66(116)44(4)96-75(125)58(41-108)105-72(122)51(25-15-17-31-82)101-69(119)52(26-18-32-90-79(86)87)98-65(115)43(3)95-62(113)40-94-76(126)64(46(6)109)106-74(124)55(36-48-22-12-9-13-23-48)97-63(114)39-92-61(112)38-93-68(118)49(83)35-47-20-10-8-11-21-47/h8-13,20-23,42-46,49-58,64,108-109H,14-19,24-41,81-83H2,1-7H3,(H2,84,110)(H2,85,111)(H,92,112)(H,93,118)(H,94,126)(H,95,113)(H,96,125)(H,97,114)(H,98,115)(H,99,116)(H,100,120)(H,101,119)(H,102,123)(H,103,117)(H,104,121)(H,105,122)(H,106,124)(H,128,129)(H4,86,87,90)(H4,88,89,91)/t43-,44-,45-,46+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,64-/m0/s1
InChIKey: NQIPFWOYZKKZKS-FKPOJLNCSA-N