ID: ALA5219742

Max Phase: Preclinical

Molecular Formula: C72H86N14O21S

Molecular Weight: 1515.62

Representations

Canonical SMILES:  CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1C/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/C72H86N14O21S/c1-35(2)59(77-37(4)87)69(104)86-28-12-18-53(86)68(103)82-48-17-9-8-16-47(80-66(101)50(29-38-13-6-5-7-14-38)84-64(99)49(81-62(48)97)25-26-56(73)90)63(98)85-51(33-57(91)92)65(100)76-36(3)61(96)83-52(34-58(93)94)67(102)79-46(60(74)95)15-10-11-27-75-71(108)78-39-19-22-43-42(30-39)70(105)107-72(43)44-23-20-40(88)31-54(44)106-55-32-41(89)21-24-45(55)72/h5-9,13-14,19-24,30-32,35-36,46-53,59,88-89H,10-12,15-18,25-29,33-34H2,1-4H3,(H2,73,90)(H2,74,95)(H,76,100)(H,77,87)(H,79,102)(H,80,101)(H,81,97)(H,82,103)(H,83,96)(H,84,99)(H,85,98)(H,91,92)(H,93,94)(H2,75,78,108)/b9-8+/t36-,46-,47-,48-,49-,50-,51-,52-,53-,59-/m0/s1

Standard InChI Key:  GBSSQVYKTPDZOZ-VYWZAESESA-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: 1515.62

Molecular Weight (Monoisotopic): 1514.5813

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