ID: ALA5220502

Max Phase: Preclinical

Molecular Formula: C43H61N11O17

Molecular Weight: 1004.02

Representations

Canonical SMILES:  CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=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

Standard InChI:  InChI=1S/C43H61N11O17/c1-20(2)35(48-22(4)55)43(71)54-14-8-11-29(54)42(70)46-19-31(57)49-24(12-13-30(44)56)38(66)51-26(15-23-9-6-5-7-10-23)40(68)53-28(18-34(62)63)41(69)52-27(17-33(60)61)39(67)47-21(3)37(65)50-25(36(45)64)16-32(58)59/h5-7,9-10,20-21,24-29,35H,8,11-19H2,1-4H3,(H2,44,56)(H2,45,64)(H,46,70)(H,47,67)(H,48,55)(H,49,57)(H,50,65)(H,51,66)(H,52,69)(H,53,68)(H,58,59)(H,60,61)(H,62,63)/t21-,24-,25-,26-,27-,28-,29-,35-/m0/s1

Standard InChI Key:  AXESGCAZRMAOJU-JETRBJTASA-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: 1004.02

Molecular Weight (Monoisotopic): 1003.4247

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