ID: ALA5219864

Max Phase: Preclinical

Molecular Formula: C75H91N15O25S

Molecular Weight: 1634.70

Representations

Canonical SMILES:  CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H]1CCCCC[C@@H](C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC1=O)C(C)C

Standard InChI:  InChI=1S/C75H91N15O25S/c1-35(2)60(88-69(105)55-14-10-28-89(55)37(4)91)70(106)84-49-12-6-5-7-13-50(82-68(104)54(34-59(95)96)85-62(98)36(3)79-63(49)99)64(100)86-52(29-38-15-18-40(19-16-38)90(112)113)66(102)87-53(33-44(71(107)108)72(109)110)67(103)83-51(25-26-58(76)94)65(101)81-48(61(77)97)11-8-9-27-78-74(116)80-39-17-22-45-43(30-39)73(111)115-75(45)46-23-20-41(92)31-56(46)114-57-32-42(93)21-24-47(57)75/h15-24,30-32,35-36,44,48-55,60,92-93H,5-14,25-29,33-34H2,1-4H3,(H2,76,94)(H2,77,97)(H,79,99)(H,81,101)(H,82,104)(H,83,103)(H,84,106)(H,85,98)(H,86,100)(H,87,102)(H,88,105)(H,95,96)(H,107,108)(H,109,110)(H2,78,80,116)/t36-,48-,49-,50-,51-,52-,53-,54-,55-,60-/m0/s1

Standard InChI Key:  OOXOYMUHKMEWQJ-HFJZEDLMSA-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: 1634.70

Molecular Weight (Monoisotopic): 1633.6031

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