2-((5R,8R)-5-benzyl-8-(2-(2-(1-(-3-(methyl(phenyl)iminio)-6-(phenylamino)-3H-xanthen-9-yl)phenylsulfonyl)piperidine-4-carboxamido)acetoxy)acetyl)-3,6,14,21-tetraoxo-1-phenyl-2-oxa-4,7,13,20-tetraazatricosan-23-yl)-5,5-difluoro-7-(4-methoxyphenyl)-1,3-dimethyl-5H-dipyrrolo[1,2-c:1',2'-f][1,3,2]diazaborinin-4-ium-5-uide

ID: ALA1221933

PubChem CID: 49864490

Max Phase: Preclinical

Molecular Formula: C91H96BF2N10O13S+

Molecular Weight: 1618.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccc3n2[B-](F)(F)[N+]2=C(C)C(CCC(=O)NCCCCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc4ccccc4)NC(=O)OCc4ccccc4)C(=O)COC(=O)CNC(=O)C4CCN(S(=O)(=O)c5ccccc5-c5c6cc/c(=[N+](/C)c7ccccc7)cc-6oc6cc(Nc7ccccc7)ccc56)CC4)=C(C)C2=C3)cc1

Standard InChI:  InChI=1S/C91H95BF2N10O13S/c1-61-73(62(2)103-80(61)56-71-40-46-79(104(71)92(103,93)94)65-36-41-72(114-4)42-37-65)45-47-86(107)96-50-22-9-18-35-85(106)95-51-23-21-33-77(99-90(110)78(54-63-24-10-5-11-25-63)100-91(111)116-59-64-26-12-6-13-27-64)81(105)60-115-87(108)58-97-89(109)66-48-52-102(53-49-66)118(112,113)84-34-20-19-32-76(84)88-74-43-38-68(98-67-28-14-7-15-29-67)55-82(74)117-83-57-70(39-44-75(83)88)101(3)69-30-16-8-17-31-69/h5-8,10-17,19-20,24-32,34,36-44,46,55-57,66,77-78H,9,18,21-23,33,35,45,47-54,58-60H2,1-4H3,(H5,95,96,97,99,100,106,107,109,110,111)/p+1/t77-,78-/m1/s1

Standard InChI Key:  GVICJSZCXKHVGH-JHHHGUMYSA-O

Molfile:  

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M  CHG  3  51   1  52  -1 110   1
M  END

Alternative Forms

1. Parent:

   

   ALA1221933

   [6-anilino-9-[2-[4-[[2-[(3R)-7-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]-2-oxo-3-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1618.70

Molecular Weight (Monoisotopic): 1617.6935

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Blum G, Mullins SR, Keren K, Fonovic M, Jedeszko C, Rice MJ, Sloane BF, Bogyo M..  (2005)  Dynamic imaging of protease activity with fluorescently quenched activity-based probes.,  1  (4): [PMID:16408036] [10.1038/nchembio728]

Source

Source(1):

• Scientific Literature