ID: ALA5219345

Max Phase: Preclinical

Molecular Formula: C84H110N20O27S

Molecular Weight: 1863.98

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]1CNC(=O)CC[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/C84H110N20O27S/c1-40(2)67(102-73(119)51(13-9-25-89-82(87)88)95-77(123)58(38-105)94-64(110)39-129-30-29-128-28-26-90-83(132)93-44-15-18-48-47(32-44)81(127)131-84(48)49-19-16-45(106)33-60(49)130-61-34-46(107)17-20-50(61)84)79(125)103-68(41(3)4)80(126)104-27-10-14-59(104)78(124)101-57-37-91-63(109)24-22-53(72(118)100-56(36-66(113)114)74(120)92-42(5)70(116)98-54(69(86)115)35-65(111)112)96-75(121)55(31-43-11-7-6-8-12-43)99-71(117)52(97-76(57)122)21-23-62(85)108/h6-8,11-12,15-20,32-34,40-42,51-59,67-68,105-107H,9-10,13-14,21-31,35-39H2,1-5H3,(H2,85,108)(H2,86,115)(H,91,109)(H,92,120)(H,94,110)(H,95,123)(H,96,121)(H,97,122)(H,98,116)(H,99,117)(H,100,118)(H,101,124)(H,102,119)(H,103,125)(H,111,112)(H,113,114)(H4,87,88,89)(H2,90,93,132)/t42-,51-,52-,53-,54-,55-,56-,57-,58-,59-,67-,68-/m0/s1

Standard InChI Key:  OWXLZXYNCAFGAK-ZGCVOUGASA-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: 1863.98

Molecular Weight (Monoisotopic): 1862.7570

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