Details of the Drug

General Information of Drug (ID: DMW61UK)

Drug Name

CRX-526

Synonyms

CRX-526; UNII-8NLO017HHA; 8NLO017HHA; CHEMBL505526; BDBM50275658; 245515-64-4; Hexanoic acid, (1R)-1-(2-(((1S)-1-carboxy-2-((2-deoxy-3-O-((3R)-1-oxo-3-((1-oxohexyl)oxy)tetradecyl)-2-(((3R)-1-oxo-3-((1-oxohexyl)oxy)tetradecyl)amino)-4-O-phosphono-beta-D-glucopyranosyl)oxy)ethyl)amino)-2-oxoethyl)dodecyl ester; N-[(3R)-3-(Hexanoyloxy)myristoyl]-O-[2-[[(3R)-3-(hexanoyloxy)myristoyl]amino]-3-O-[(3R)-3-(hexanoyloxy)myristoyl]-4-O-phosphono-2-deoxy-beta-D-glucopyranosyl]-L-serine

Indication

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

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1319.7

Logarithm of the Partition Coefficient (xlogp)

18

Rotatable Bond Count (rotbonds)

65

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

19

Chemical Identifiers

Formula: C69H127N2O19P
IUPAC Name: (2S)-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-[(2R,3R,4R,5S,6R)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
Canonical SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H](C(=O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCC)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCC)OC(=O)CCCCC
InChI: InChI=1S/C69H127N2O19P/c1-7-13-19-22-25-28-31-34-40-43-54(85-61(75)46-37-16-10-4)49-59(73)70-57(68(79)80)53-84-69-65(71-60(74)50-55(86-62(76)47-38-17-11-5)44-41-35-32-29-26-23-20-14-8-2)67(66(58(52-72)88-69)90-91(81,82)83)89-64(78)51-56(87-63(77)48-39-18-12-6)45-42-36-33-30-27-24-21-15-9-3/h54-58,65-67,69,72H,7-53H2,1-6H3,(H,70,73)(H,71,74)(H,79,80)(H2,81,82,83)/t54-,55-,56-,57+,58-,65-,66-,67-,69-/m1/s1
InChIKey: PRIXXGNJDNLMBH-DPGPRPECSA-N