ID: ALA5220853

Max Phase: Preclinical

Molecular Formula: C85H112N20O27S

Molecular Weight: 1878.01

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]1CCNC(=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/C85H112N20O27S/c1-41(2)68(103-75(121)52(13-9-26-91-83(88)89)96-78(124)59(39-106)95-65(111)40-130-32-31-129-30-28-92-84(133)94-45-15-18-49-48(34-45)82(128)132-85(49)50-19-16-46(107)35-61(50)131-62-36-47(108)17-20-51(62)85)80(126)104-69(42(3)4)81(127)105-29-10-14-60(105)79(125)99-55-25-27-90-64(110)24-22-54(73(119)102-58(38-67(114)115)76(122)93-43(5)71(117)100-56(70(87)116)37-66(112)113)98-77(123)57(33-44-11-7-6-8-12-44)101-72(118)53(97-74(55)120)21-23-63(86)109/h6-8,11-12,15-20,34-36,41-43,52-60,68-69,106-108H,9-10,13-14,21-33,37-40H2,1-5H3,(H2,86,109)(H2,87,116)(H,90,110)(H,93,122)(H,95,111)(H,96,124)(H,97,120)(H,98,123)(H,99,125)(H,100,117)(H,101,118)(H,102,119)(H,103,121)(H,104,126)(H,112,113)(H,114,115)(H4,88,89,91)(H2,92,94,133)/t43-,52-,53-,54+,55-,56-,57-,58-,59-,60-,68-,69-/m0/s1

Standard InChI Key:  RMYJWAPIAJYUOJ-BHADAQERSA-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: 1878.01

Molecular Weight (Monoisotopic): 1876.7726

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