5,5-difluoro-7-(4-methoxyphenyl)-1,3-dimethyl-2-(3-oxo-3-(6-oxo-6-((S)-1-oxo-1-((S)-5-oxohex-3-en-2-ylamino)-3-phenylpropan-2-ylamino)hexylamino)propyl)-5H-dipyrrolo[1,2-c:1',2'-f][1,3,2]diazaborinin-4-ium-5-uide

ID: ALA499466

PubChem CID: 44563918

Max Phase: Preclinical

Molecular Formula: C42H50BF2N5O5

Molecular Weight: 753.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccc3n2[B-](F)(F)[N+]2=C(C)C(CCC(=O)NCCCCCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](C)/C=C/C(C)=O)=C(C)C2=C3)cc1

Standard InChI:  InChI=1S/C42H50BF2N5O5/c1-28(15-16-29(2)51)47-42(54)37(26-32-12-8-6-9-13-32)48-41(53)14-10-7-11-25-46-40(52)24-22-36-30(3)39-27-34-19-23-38(33-17-20-35(55-5)21-18-33)50(34)43(44,45)49(39)31(36)4/h6,8-9,12-13,15-21,23,27-28,37H,7,10-11,14,22,24-26H2,1-5H3,(H,46,52)(H,47,54)(H,48,53)/b16-15+/t28-,37-/m0/s1

Standard InChI Key:  VUPCJTVWRPMJJK-PEELFSNXSA-N

Molfile:  

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M  CHG  2   1  -1   6   1
M  END

Alternative Forms

1. Parent:

   

   ALA499466

   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]-N-[(2S)-1-oxo-1-[[(E,2S)-5-oxohex-3-en-2-yl]amino]-3-phenylpropan-2-yl]hexanamide

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: 753.70

Molecular Weight (Monoisotopic): 753.3873

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. Yang Z, Fonović M, Verhelst SH, Blum G, Bogyo M..  (2009)  Evaluation of alpha,beta-unsaturated ketone-based probes for papain-family cysteine proteases.,  17  (3): [PMID:18343672] [10.1016/j.bmc.2008.02.089]

Source

Source(1):

• Scientific Literature