ID: ALA1221932

Max Phase: Preclinical

Molecular Formula: C60H69BF2N6O9

Molecular Weight: 1067.05

Molecule Type: Small molecule

Representations

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)c4c(C)cccc4C)=C(C)C2=C3)cc1

Standard InChI:  InChI=1S/C60H69BF2N6O9/c1-40-18-17-19-41(2)57(40)59(74)77-39-54(70)50(66-58(73)51(36-44-20-9-6-10-21-44)67-60(75)78-38-45-22-11-7-12-23-45)24-14-16-35-64-55(71)25-13-8-15-34-65-56(72)33-31-49-42(3)53-37-47-28-32-52(46-26-29-48(76-5)30-27-46)69(47)61(62,63)68(53)43(49)4/h6-7,9-12,17-23,26-30,32,37,50-51H,8,13-16,24-25,31,33-36,38-39H2,1-5H3,(H,64,71)(H,65,72)(H,66,73)(H,67,75)/t50-,51-/m1/s1

Standard InChI Key:  XTQNTPXDZSRZDH-IKLFXBHTSA-N

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

Properties

Molecular Weight: 1067.05

Molecular Weight (Monoisotopic): 1066.5187

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