ID: ALA5219049

Max Phase: Preclinical

Molecular Formula: C58H89N17O21

Molecular Weight: 1360.45

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](CC(=O)O)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/C58H89N17O21/c1-26(2)44(73-50(89)32(15-11-19-63-58(61)62)68-54(93)38(25-76)66-30(7)77)56(95)74-45(27(3)4)57(96)75-20-12-16-39(75)55(94)65-29(6)47(86)67-33(17-18-40(59)78)49(88)70-35(21-31-13-9-8-10-14-31)52(91)72-37(24-43(83)84)53(92)71-36(23-42(81)82)51(90)64-28(5)48(87)69-34(46(60)85)22-41(79)80/h8-10,13-14,26-29,32-39,44-45,76H,11-12,15-25H2,1-7H3,(H2,59,78)(H2,60,85)(H,64,90)(H,65,94)(H,66,77)(H,67,86)(H,68,93)(H,69,87)(H,70,88)(H,71,92)(H,72,91)(H,73,89)(H,74,95)(H,79,80)(H,81,82)(H,83,84)(H4,61,62,63)/t28-,29+,32-,33-,34-,35-,36-,37-,38-,39-,44-,45-/m0/s1

Standard InChI Key:  DHEJZWXHHIYNNK-TWTYIRLBSA-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: 1360.45

Molecular Weight (Monoisotopic): 1359.6419

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