ID: ALA5219439

Max Phase: Preclinical

Molecular Formula: C84H111N19O26S

Molecular Weight: 1834.99

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)COCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCC[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/C84H111N19O26S/c1-41(2)67(101-74(118)54(17-11-27-89-82(87)88)95-77(121)59(39-104)93-64(108)40-127-32-31-126-30-28-90-83(130)92-45-19-22-49-48(34-45)81(125)129-84(49)50-23-20-46(105)35-61(50)128-62-36-47(106)21-24-51(62)84)79(123)102-68(42(3)4)80(124)103-29-12-18-60(103)78(122)97-53-16-10-9-15-52(72(116)100-58(38-66(111)112)75(119)91-43(5)70(114)98-56(69(86)113)37-65(109)110)94-76(120)57(33-44-13-7-6-8-14-44)99-73(117)55(96-71(53)115)25-26-63(85)107/h6-8,13-14,19-24,34-36,41-43,52-60,67-68,104-106H,9-12,15-18,25-33,37-40H2,1-5H3,(H2,85,107)(H2,86,113)(H,91,119)(H,93,108)(H,94,120)(H,95,121)(H,96,115)(H,97,122)(H,98,114)(H,99,117)(H,100,116)(H,101,118)(H,102,123)(H,109,110)(H,111,112)(H4,87,88,89)(H2,90,92,130)/t43-,52-,53-,54-,55-,56-,57-,58-,59-,60-,67-,68-/m0/s1

Standard InChI Key:  NXOOQBFFDXRNCK-MURMVRIRSA-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: 1834.99

Molecular Weight (Monoisotopic): 1833.7668

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