ID: ALA4643012

Max Phase: Preclinical

Molecular Formula: C75H95N12O17S+

Molecular Weight: 1468.72

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O)C1CCCC1

Standard InChI:  InChI=1S/C75H94N12O17S/c1-6-54(80-71(99)59(38-45-21-11-8-12-22-45)84-70(98)58(78-43(2)89)37-44-19-9-7-10-20-44)67(95)86-65(46-23-13-14-24-46)73(101)83-56(26-16-18-36-87(3,4)5)68(96)85-60(42-88)72(100)82-57(33-34-63(92)93)69(97)81-55(66(76)94)25-15-17-35-77-75(105)79-47-27-30-50(53(39-47)74(102)103)64-51-31-28-48(90)40-61(51)104-62-41-49(91)29-32-52(62)64/h7-12,19-22,27-32,39-41,46,54-60,65,88H,6,13-18,23-26,33-38,42H2,1-5H3,(H14-,76,77,78,79,80,81,82,83,84,85,86,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,105)/p+1/t54-,55-,56-,57-,58-,59-,60-,65-/m0/s1

Standard InChI Key:  KNTVOGGZZGGXNN-JSWZDDDHSA-O

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1468.72

Molecular Weight (Monoisotopic): 1467.6653

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. Milosevich N, McFarlane J, Gignac MC, Li J, Brown TM, Wilson CR, Devorkin L, Croft CS, Hof R, Paci I, Lum JJ, Hof F..  (2020)  Pan-specific and partially selective dye-labeled peptidic inhibitors of the polycomb paralog proteins.,  28  (1): [PMID:31753799] [10.1016/j.bmc.2019.115176]

Source

Source(1):

• Scientific Literature