ID: ALA4224821

Max Phase: Preclinical

Molecular Formula: C37H33ClN10O6S

Molecular Weight: 781.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCn1cc(COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn1)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C37H33ClN10O6S/c1-18-19(2)55-37-30(18)32(21-7-9-22(38)10-8-21)40-25(33-44-42-20(3)47(33)37)15-29(50)39-13-14-46-16-23(43-45-46)17-54-27-6-4-5-24-31(27)36(53)48(35(24)52)26-11-12-28(49)41-34(26)51/h4-10,16,25-26H,11-15,17H2,1-3H3,(H,39,50)(H,41,49,51)/t25-,26?/m0/s1

Standard InChI Key:  CBYYXVFBNBBZJH-PMCHYTPCSA-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: 781.25

Molecular Weight (Monoisotopic): 780.1994

AlogP: 3.58

#Rotatable Bonds: 10

Polar Surface Area: 195.66

Molecular Species: NEUTRAL

HBA: 14

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 4.11

CX LogP: 3.01

CX LogD: 3.01

Aromatic Rings: 5

Heavy Atoms: 55

QED Weighted: 0.20

Np Likeness Score: -1.19

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