ID: ALA5219972

Max Phase: Preclinical

Molecular Formula: C74H90N14O21S

Molecular Weight: 1543.68

Representations

Canonical SMILES:  CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC/C=C/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(=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/C74H90N14O21S/c1-37(2)61(79-39(4)89)71(106)88-30-14-20-55(88)70(105)84-50-19-11-6-5-10-18-49(82-68(103)52(31-40-15-8-7-9-16-40)86-66(101)51(83-64(50)99)27-28-58(75)92)65(100)87-53(35-59(93)94)67(102)78-38(3)63(98)85-54(36-60(95)96)69(104)81-48(62(76)97)17-12-13-29-77-73(110)80-41-21-24-45-44(32-41)72(107)109-74(45)46-25-22-42(90)33-56(46)108-57-34-43(91)23-26-47(57)74/h5-9,15-16,21-26,32-34,37-38,48-55,61,90-91H,10-14,17-20,27-31,35-36H2,1-4H3,(H2,75,92)(H2,76,97)(H,78,102)(H,79,89)(H,81,104)(H,82,103)(H,83,99)(H,84,105)(H,85,98)(H,86,101)(H,87,100)(H,93,94)(H,95,96)(H2,77,80,110)/b6-5+/t38-,48-,49-,50-,51-,52-,53-,54-,55-,61-/m0/s1

Standard InChI Key:  LECDVOKMLCQMEP-HPNRSYJASA-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: 1543.68

Molecular Weight (Monoisotopic): 1542.6126

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