ID: ALA4640186

Max Phase: Preclinical

Molecular Formula: C73H93N12O17S+

Molecular Weight: 1442.68

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)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

Standard InChI:  InChI=1S/C73H92N12O17S/c1-41(2)34-56(82-65(93)42(3)76-68(96)58(36-45-20-12-9-13-21-45)83-70(98)57(77-43(4)87)35-44-18-10-8-11-19-44)69(97)80-54(23-15-17-33-85(5,6)7)66(94)84-59(40-86)71(99)81-55(30-31-62(90)91)67(95)79-53(64(74)92)22-14-16-32-75-73(103)78-46-24-27-49(52(37-46)72(100)101)63-50-28-25-47(88)38-60(50)102-61-39-48(89)26-29-51(61)63/h8-13,18-21,24-29,37-39,41-42,53-59,86H,14-17,22-23,30-36,40H2,1-7H3,(H14-,74,75,76,77,78,79,80,81,82,83,84,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,103)/p+1/t42-,53-,54-,55-,56-,57-,58-,59-/m0/s1

Standard InChI Key:  RCSAYGIFQPCHRP-OVYBDDONSA-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: 1442.68

Molecular Weight (Monoisotopic): 1441.6497

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