ID: ALA3357583

Max Phase: Preclinical

Molecular Formula: C62H59N7O10

Molecular Weight: 1062.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=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/C62H59N7O10/c1-37(56(70)66-52(58(72)63-35-39-14-8-6-9-15-39)34-62(77)49-18-12-13-19-50(49)67-61(62)76)64-59(73)51(30-38-20-25-44(26-21-38)78-36-40-16-10-7-11-17-40)65-57(71)41-22-27-45(48(31-41)60(74)75)55-46-28-23-42(68(2)3)32-53(46)79-54-33-43(69(4)5)24-29-47(54)55/h6-29,31-33,37,51-52,77H,30,34-36H2,1-5H3,(H5-,63,64,65,66,67,70,71,72,73,74,75,76)/t37-,51-,52-,62+/m0/s1

Standard InChI Key:  YBLZAKLQGKDODC-LAXDVHAQSA-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: 1062.19

Molecular Weight (Monoisotopic): 1061.4323

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

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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