ID: ALA5287619

Max Phase: Preclinical

Molecular Formula: C59H100N19O17+

Molecular Weight: 1347.56

Representations

Canonical SMILES:  CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)O

Standard InChI:  InChI=1S/C59H99N19O17/c1-31(2)28-35(60)50(86)72-38(18-22-44(61)80)51(87)68-32(3)48(84)70-39(19-23-45(62)81)54(90)74-37(17-13-26-67-59(65)66)52(88)73-36(16-11-12-27-78(5,6)7)53(89)76-42(29-34-14-9-8-10-15-34)56(92)69-33(4)49(85)71-40(20-24-46(63)82)55(91)77-43(30-79)57(93)75-41(58(94)95)21-25-47(64)83/h8-10,14-15,31-33,35-43,79H,11-13,16-30,60H2,1-7H3,(H22-,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95)/p+1/t32-,33-,35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1

Standard InChI Key:  WZALKJCUBKNXDN-BMCXZODDSA-O

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1347.56

Molecular Weight (Monoisotopic): 1346.7539

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:

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QED Weighted:

Np Likeness Score:

References

1. Tomassi S, Romanelli A, Zwergel C, Valente S, Mai A..  (2021)  Polycomb Repressive Complex 2 Modulation through the Development of EZH2-EED Interaction Inhibitors and EED Binders.,  64  (16.0): [PMID:34351144] [10.1021/acs.jmedchem.1c00226]

Source

Source(1):

• Scientific Literature