ID: ALA5288775

Max Phase: Preclinical

Molecular Formula: C49H91N16O15+

Molecular Weight: 1144.36

Representations

Canonical SMILES:  C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C49H90N16O15/c1-25(56-41(72)31(16-10-12-20-50)61-46(77)36(51)29(5)67)38(69)55-26(2)39(70)59-33(18-14-21-54-49(52)53)42(73)60-32(17-11-13-23-65(7,8)9)43(74)62-34(24-66)44(75)58-28(4)47(78)64-22-15-19-35(64)45(76)57-27(3)40(71)63-37(30(6)68)48(79)80/h25-37,66-68H,10-24,50-51H2,1-9H3,(H13-,52,53,54,55,56,57,58,59,60,61,62,63,69,70,71,72,73,74,75,76,77,79,80)/p+1/t25-,26-,27-,28-,29+,30+,31-,32-,33-,34-,35-,36-,37-/m0/s1

Standard InChI Key:  XHKDRHQMSGQEMN-XNPDXUETSA-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: 1144.36

Molecular Weight (Monoisotopic): 1143.6844

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. 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