ID: ALA5219869

Max Phase: Preclinical

Molecular Formula: C65H75N13O23S

Molecular Weight: 1438.45

Representations

Canonical SMILES:  CC(=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(C(=O)O)C(=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](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](CCC(N)=O)NC1=O

Standard InChI:  InChI=1S/C65H75N13O23S/c1-30(69-58(90)48(29-52(83)84)77-56(88)44-10-5-3-4-9-43(70-31(2)79)55(87)74-45(21-22-51(66)82)57(89)76-46(59(91)73-44)24-32-11-14-34(15-12-32)78(98)99)54(86)75-47(28-38(61(93)94)62(95)96)60(92)72-42(53(67)85)8-6-7-23-68-64(102)71-33-13-18-39-37(25-33)63(97)101-65(39)40-19-16-35(80)26-49(40)100-50-27-36(81)17-20-41(50)65/h11-20,25-27,30,38,42-48,80-81H,3-10,21-24,28-29H2,1-2H3,(H2,66,82)(H2,67,85)(H,69,90)(H,70,79)(H,72,92)(H,73,91)(H,74,87)(H,75,86)(H,76,89)(H,77,88)(H,83,84)(H,93,94)(H,95,96)(H2,68,71,102)/t30-,42-,43-,44-,45-,46-,47-,48-/m0/s1

Standard InChI Key:  UWOYVOORLODMBE-SXGCRXOVSA-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: 1438.45

Molecular Weight (Monoisotopic): 1437.4819

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