ID: ALA4637043

Max Phase: Preclinical

Molecular Formula: C63H77N10O13S+

Molecular Weight: 1214.43

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C63H76N10O13S/c1-36(2)29-48(60(82)69-47(19-13-14-28-73(4,5)6)58(80)72-51(35-74)56(64)78)70-57(79)37(3)66-59(81)50(31-39-17-11-8-12-18-39)71-61(83)49(30-38-15-9-7-10-16-38)68-54(77)26-27-65-63(87)67-40-20-23-43(46(32-40)62(84)85)55-44-24-21-41(75)33-52(44)86-53-34-42(76)22-25-45(53)55/h7-12,15-18,20-25,32-34,36-37,47-51,74H,13-14,19,26-31,35H2,1-6H3,(H11-,64,65,66,67,68,69,70,71,72,75,76,77,78,79,80,81,82,83,84,85,87)/p+1/t37-,47-,48-,49-,50-,51-/m0/s1

Standard InChI Key:  DWHVELUHKZEMNM-CSSHXORXSA-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: 1214.43

Molecular Weight (Monoisotopic): 1213.5387

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