ID: ALA5219756

Max Phase: Preclinical

Molecular Formula: C68H81N13O24S

Molecular Weight: 1496.53

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)COCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)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(N)=O

Standard InChI:  InChI=1S/C68H81N13O24S/c1-33(2)57(80-53(86)32-103-23-22-102-21-19-71-67(106)74-36-11-14-40-39(25-36)66(101)105-68(40)41-15-12-37(82)26-49(41)104-50-27-38(83)13-16-42(50)68)65(100)81-20-7-10-48(81)64(99)72-31-52(85)75-43(17-18-51(69)84)60(95)77-45(24-35-8-5-4-6-9-35)62(97)79-47(30-56(91)92)63(98)78-46(29-55(89)90)61(96)73-34(3)59(94)76-44(58(70)93)28-54(87)88/h4-6,8-9,11-16,25-27,33-34,43-48,57,82-83H,7,10,17-24,28-32H2,1-3H3,(H2,69,84)(H2,70,93)(H,72,99)(H,73,96)(H,75,85)(H,76,94)(H,77,95)(H,78,98)(H,79,97)(H,80,86)(H,87,88)(H,89,90)(H,91,92)(H2,71,74,106)/t34-,43-,44-,45-,46-,47-,48-,57-/m0/s1

Standard InChI Key:  MYFSESRFSSSFDZ-YBAZSGAOSA-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: 1496.53

Molecular Weight (Monoisotopic): 1495.5238

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