ID: ALA4225069

Max Phase: Preclinical

Molecular Formula: C41H41ClN10O8S

Molecular Weight: 869.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCn1cc(COCCOCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn1)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C41H41ClN10O8S/c1-22-23(2)61-41-34(22)36(25-7-9-26(42)10-8-25)44-29(37-48-46-24(3)51(37)41)19-33(54)43-13-14-50-20-27(47-49-50)21-59-16-15-58-17-18-60-31-6-4-5-28-35(31)40(57)52(39(28)56)30-11-12-32(53)45-38(30)55/h4-10,20,29-30H,11-19,21H2,1-3H3,(H,43,54)(H,45,53,55)/t29-,30?/m0/s1

Standard InChI Key:  QDKBKEFTDKCTPJ-UFXYQILXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 869.36

Molecular Weight (Monoisotopic): 868.2518

AlogP: 3.61

#Rotatable Bonds: 16

Polar Surface Area: 214.12

Molecular Species: NEUTRAL

HBA: 16

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 4.11

CX LogP: 2.92

CX LogD: 2.92

Aromatic Rings: 5

Heavy Atoms: 61

QED Weighted: 0.11

Np Likeness Score: -1.17

References

1. Wurz RP, Dellamaggiore K, Dou H, Javier N, Lo MC, McCarter JD, Mohl D, Sastri C, Lipford JR, Cee VJ..  (2018)  A "Click Chemistry Platform" for the Rapid Synthesis of Bispecific Molecules for Inducing Protein Degradation.,  61  (2): [PMID:28378579] [10.1021/acs.jmedchem.6b01781]

Source

Source(1):

• Scientific Literature