ID: ALA5219833

Max Phase: Preclinical

Molecular Formula: C73H88N14O21S

Molecular Weight: 1529.65

Representations

Canonical SMILES:  CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC/C=C/C[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(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C

Standard InChI:  InChI=1S/C73H88N14O21S/c1-36(2)60(78-38(4)88)70(105)87-29-13-19-54(87)69(104)83-49-18-10-6-9-17-48(81-67(102)51(30-39-14-7-5-8-15-39)85-65(100)50(82-63(49)98)26-27-57(74)91)64(99)86-52(34-58(92)93)66(101)77-37(3)62(97)84-53(35-59(94)95)68(103)80-47(61(75)96)16-11-12-28-76-72(109)79-40-20-23-44-43(31-40)71(106)108-73(44)45-24-21-41(89)32-55(45)107-56-33-42(90)22-25-46(56)73/h5-9,14-15,20-25,31-33,36-37,47-54,60,89-90H,10-13,16-19,26-30,34-35H2,1-4H3,(H2,74,91)(H2,75,96)(H,77,101)(H,78,88)(H,80,103)(H,81,102)(H,82,98)(H,83,104)(H,84,97)(H,85,100)(H,86,99)(H,92,93)(H,94,95)(H2,76,79,109)/b9-6+/t37-,47-,48+,49-,50-,51-,52-,53-,54-,60-/m0/s1

Standard InChI Key:  GUZCNRRZLJHXOF-NYFRUPHESA-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: 1529.65

Molecular Weight (Monoisotopic): 1528.5969

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