ID: ALA5183119

Max Phase: Preclinical

Molecular Formula: C45H42ClN9O6S

Molecular Weight: 872.41

Representations

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc3c(c1)C(=O)N(CCCCCNc1cccc4c1C(=O)N(C1CCC(=O)NC1=O)C4=O)C3)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C45H42ClN9O6S/c1-23-24(2)62-45-37(23)39(26-10-13-28(46)14-11-26)49-33(40-52-51-25(3)54(40)45)21-36(57)48-29-15-12-27-22-53(42(59)31(27)20-29)19-6-4-5-18-47-32-9-7-8-30-38(32)44(61)55(43(30)60)34-16-17-35(56)50-41(34)58/h7-15,20,33-34,47H,4-6,16-19,21-22H2,1-3H3,(H,48,57)(H,50,56,58)/t33-,34?/m0/s1

Standard InChI Key:  YFQXJXAHQXFHRD-CDRRMRQFSA-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: 872.41

Molecular Weight (Monoisotopic): 871.2667

AlogP: 6.47

#Rotatable Bonds: 12

Polar Surface Area: 188.06

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 4.12

CX LogP: 5.53

CX LogD: 5.53

Aromatic Rings: 5

Heavy Atoms: 62

QED Weighted: 0.09

Np Likeness Score: -0.98

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