ID: ALA3357585

Max Phase: Preclinical

Molecular Formula: C80H92N10O13

Molecular Weight: 1401.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1

Standard InChI:  InChI=1S/C80H92N10O13/c1-52(74(94)87-67(76(96)84-50-54-23-11-6-12-24-54)49-80(101)64-27-18-19-28-65(64)88-79(80)100)85-77(97)66(45-53-32-37-59(38-33-53)102-51-55-25-13-7-14-26-55)86-72(93)31-17-10-21-43-82-70(91)29-15-8-20-42-81-71(92)30-16-9-22-44-83-75(95)56-34-39-60(63(46-56)78(98)99)73-61-40-35-57(89(2)3)47-68(61)103-69-48-58(90(4)5)36-41-62(69)73/h6-7,11-14,18-19,23-28,32-41,46-48,52,66-67,101H,8-10,15-17,20-22,29-31,42-45,49-51H2,1-5H3,(H8-,81,82,83,84,85,86,87,88,91,92,93,94,95,96,97,98,99,100)/t52-,66-,67-,80+/m0/s1

Standard InChI Key:  AWKBSNYWCGTXKB-SUNKVDCXSA-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: 1401.67

Molecular Weight (Monoisotopic): 1400.6845

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. Desvergne A, Cheng Y, Grosay-Gaudrel S, Maréchal X, Reboud-Ravaux M, Genin E, Vidal J..  (2014)  Noncovalent fluorescent probes of human immuno- and constitutive proteasomes.,  57  (21): [PMID:25333324] [10.1021/jm5011429]

Source

Source(1):

• Scientific Literature