ID: ALA5219517

Max Phase: Preclinical

Molecular Formula: C46H67N11O15

Molecular Weight: 1014.10

Representations

Canonical SMILES:  CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCCC[C@@H](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)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C

Standard InChI:  InChI=1S/C46H67N11O15/c1-23(2)37(50-25(4)58)46(72)57-19-11-16-33(57)45(71)53-28-15-10-6-9-14-27(41(67)56-32(22-36(62)63)43(69)49-24(3)39(65)54-30(38(48)64)21-35(60)61)51-44(70)31(20-26-12-7-5-8-13-26)55-42(68)29(52-40(28)66)17-18-34(47)59/h5,7-8,12-13,23-24,27-33,37H,6,9-11,14-22H2,1-4H3,(H2,47,59)(H2,48,64)(H,49,69)(H,50,58)(H,51,70)(H,52,66)(H,53,71)(H,54,65)(H,55,68)(H,56,67)(H,60,61)(H,62,63)/t24-,27-,28-,29-,30-,31-,32-,33-,37-/m0/s1

Standard InChI Key:  OYZWCBHNXUMCPU-XTDTXPIQSA-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: 1014.10

Molecular Weight (Monoisotopic): 1013.4818

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