ID: ALA5269417

Max Phase: Preclinical

Molecular Formula: C38H37ClN8O8S

Molecular Weight: 801.28

Representations

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(=O)NCCOCCOc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C38H37ClN8O8S/c1-19-20(2)56-38-31(19)33(22-7-9-23(39)10-8-22)42-25(34-45-44-21(3)46(34)38)17-29(49)41-18-30(50)40-13-14-54-15-16-55-27-6-4-5-24-32(27)37(53)47(36(24)52)26-11-12-28(48)43-35(26)51/h4-10,25-26H,11-18H2,1-3H3,(H,40,50)(H,41,49)(H,43,48,51)/t25-,26?/m0/s1

Standard InChI Key:  DNEKCGGBCUNUCL-PMCHYTPCSA-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: 801.28

Molecular Weight (Monoisotopic): 800.2144

AlogP: 2.92

#Rotatable Bonds: 13

Polar Surface Area: 203.28

Molecular Species: NEUTRAL

HBA: 13

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.54

CX Basic pKa: 4.28

CX LogP: 2.01

CX LogD: 2.01

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.13

Np Likeness Score: -1.05

References

1. Bhela IP, Ranza A, Balestrero FC, Serafini M, Aprile S, Di Martino RMC, Condorelli F, Pirali T..  (2022)  A Versatile and Sustainable Multicomponent Platform for the Synthesis of Protein Degraders: Proof-of-Concept Application to BRD4-Degrading PROTACs.,  65  (22.0): [PMID:36323630] [10.1021/acs.jmedchem.2c01218]

Source

Source(1):

• Scientific Literature