ID: ALA5220586

Max Phase: Preclinical

Molecular Formula: C57H89N17O19

Molecular Weight: 1316.44

Representations

Canonical SMILES:  CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C)C(C)C

Standard InChI:  InChI=1S/C57H89N17O19/c1-26(2)43(72-50(87)33(16-12-20-62-57(60)61)68-53(90)38(25-75)66-31(8)76)55(92)73-44(27(3)4)56(93)74-21-13-17-39(74)54(91)65-30(7)46(83)67-34(18-19-40(58)77)49(86)71-36(22-32-14-10-9-11-15-32)51(88)63-29(6)48(85)70-37(24-42(80)81)52(89)64-28(5)47(84)69-35(45(59)82)23-41(78)79/h9-11,14-15,26-30,33-39,43-44,75H,12-13,16-25H2,1-8H3,(H2,58,77)(H2,59,82)(H,63,88)(H,64,89)(H,65,91)(H,66,76)(H,67,83)(H,68,90)(H,69,84)(H,70,85)(H,71,86)(H,72,87)(H,73,92)(H,78,79)(H,80,81)(H4,60,61,62)/t28-,29+,30+,33-,34-,35-,36-,37-,38-,39-,43-,44-/m0/s1

Standard InChI Key:  OEGDDALGWUPNPV-IICYXNPTSA-N

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: 1316.44

Molecular Weight (Monoisotopic): 1315.6521

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. Krzyzanowski A, Esser LM, Willaume A, Prudent R, Peter C, 't Hart P, Waldmann H..  (2022)  Development of Macrocyclic PRMT5-Adaptor Protein Interaction Inhibitors.,  65  (22.0): [PMID:36378254] [10.1021/acs.jmedchem.2c01273]

Source

Source(1):

• Scientific Literature