ID: ALA5221063

Max Phase: Preclinical

Molecular Formula: C72H85ClN14O25S

Molecular Weight: 1614.06

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(Cl)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(C(=O)O)C(=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/C72H85ClN14O25S/c1-32(2)58(79-34(4)88)67(105)87-23-7-9-51(87)66(104)77-31-55(92)81-46(20-21-54(74)91)61(99)84-47(24-35-10-12-36(73)13-11-35)63(101)86-50(30-57(95)96)65(103)85-49(29-56(93)94)62(100)78-33(3)60(98)83-48(28-41(68(106)107)69(108)109)64(102)82-45(59(75)97)8-5-6-22-76-71(113)80-37-14-17-42-40(25-37)70(110)112-72(42)43-18-15-38(89)26-52(43)111-53-27-39(90)16-19-44(53)72/h10-19,25-27,32-33,41,45-51,58,89-90H,5-9,20-24,28-31H2,1-4H3,(H2,74,91)(H2,75,97)(H,77,104)(H,78,100)(H,79,88)(H,81,92)(H,82,102)(H,83,98)(H,84,99)(H,85,103)(H,86,101)(H,93,94)(H,95,96)(H,106,107)(H,108,109)(H2,76,80,113)/t33-,45-,46-,47-,48-,49-,50-,51-,58-/m0/s1

Standard InChI Key:  OUZPMRXAYLUSAK-BBOAGKTOSA-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: 1614.06

Molecular Weight (Monoisotopic): 1612.5220

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