ID: ALA5219427

Max Phase: Preclinical

Molecular Formula: C56H87N17O19

Molecular Weight: 1302.41

Representations

Canonical SMILES:  CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](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](C)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)C(C)C)C(C)C

Standard InChI:  InChI=1S/C56H87N17O19/c1-26(2)43(71-49(86)32(15-11-19-61-56(59)60)67-52(89)37(25-74)65-30(7)75)54(91)72-44(27(3)4)55(92)73-20-12-16-38(73)53(90)62-24-40(77)66-33(17-18-39(57)76)48(85)70-35(21-31-13-9-8-10-14-31)50(87)63-29(6)47(84)69-36(23-42(80)81)51(88)64-28(5)46(83)68-34(45(58)82)22-41(78)79/h8-10,13-14,26-29,32-38,43-44,74H,11-12,15-25H2,1-7H3,(H2,57,76)(H2,58,82)(H,62,90)(H,63,87)(H,64,88)(H,65,75)(H,66,77)(H,67,89)(H,68,83)(H,69,84)(H,70,85)(H,71,86)(H,72,91)(H,78,79)(H,80,81)(H4,59,60,61)/t28-,29+,32-,33-,34-,35-,36-,37-,38-,43-,44-/m0/s1

Standard InChI Key:  LJBXCYHPXVMSQO-OCYUVGEMSA-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: 1302.41

Molecular Weight (Monoisotopic): 1301.6364

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