ID: ALA5220866

Max Phase: Preclinical

Molecular Formula: C76H88N14O23S

Molecular Weight: 1597.68

Representations

Canonical SMILES:  CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CC(=O)O)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)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C76H88N14O23S/c1-37(2)64(82-39(4)91)73(110)90-28-10-14-56(90)72(109)80-36-60(95)84-51(25-26-59(77)94)67(104)87-52(29-40-15-17-42(18-16-40)41-11-6-5-7-12-41)69(106)89-55(35-63(100)101)71(108)88-53(33-61(96)97)68(105)81-38(3)66(103)86-54(34-62(98)99)70(107)85-50(65(78)102)13-8-9-27-79-75(114)83-43-19-22-47-46(30-43)74(111)113-76(47)48-23-20-44(92)31-57(48)112-58-32-45(93)21-24-49(58)76/h5-7,11-12,15-24,30-32,37-38,50-56,64,92-93H,8-10,13-14,25-29,33-36H2,1-4H3,(H2,77,94)(H2,78,102)(H,80,109)(H,81,105)(H,82,91)(H,84,95)(H,85,107)(H,86,103)(H,87,104)(H,88,108)(H,89,106)(H,96,97)(H,98,99)(H,100,101)(H2,79,83,114)/t38-,50-,51-,52-,53-,54-,55-,56-,64-/m0/s1

Standard InChI Key:  QCNKDSJWOJFCOY-TZZKQGOXSA-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: 1597.68

Molecular Weight (Monoisotopic): 1596.5867

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