ID: ALA5186948

Max Phase: Preclinical

Molecular Formula: C48H48ClN9O9S

Molecular Weight: 962.49

Representations

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc3c(c1)C(=O)N(CCOCCOCCOCCNc1cccc4c1C(=O)N(C1CCC(=O)NC1=O)C4=O)C3)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C48H48ClN9O9S/c1-26-27(2)68-48-40(26)42(29-7-10-31(49)11-8-29)52-36(43-55-54-28(3)57(43)48)24-39(60)51-32-12-9-30-25-56(45(62)34(30)23-32)16-18-66-20-22-67-21-19-65-17-15-50-35-6-4-5-33-41(35)47(64)58(46(33)63)37-13-14-38(59)53-44(37)61/h4-12,23,36-37,50H,13-22,24-25H2,1-3H3,(H,51,60)(H,53,59,61)/t36-,37?/m0/s1

Standard InChI Key:  QFJGXJCIWVPSQE-NWDJCJOJSA-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: 962.49

Molecular Weight (Monoisotopic): 961.2984

AlogP: 5.35

#Rotatable Bonds: 18

Polar Surface Area: 215.75

Molecular Species: NEUTRAL

HBA: 15

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 4.12

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 5

Heavy Atoms: 68

QED Weighted: 0.07

Np Likeness Score: -1.01

References

1. Guo L, Zhou Y, Nie X, Zhang Z, Zhang Z, Li C, Wang T, Tang W..  (2022)  A platform for the rapid synthesis of proteolysis targeting chimeras (Rapid-TAC) under miniaturized conditions.,  236  [PMID:35397401] [10.1016/j.ejmech.2022.114317]

Source

Source(1):

• Scientific Literature