ID: ALA5273775

Max Phase: Preclinical

Molecular Formula: C38H37ClN8O7S

Molecular Weight: 785.28

Representations

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(=O)NCCCCOc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C38H37ClN8O7S/c1-19-20(2)55-38-31(19)33(22-9-11-23(39)12-10-22)42-25(34-45-44-21(3)46(34)38)17-29(49)41-18-30(50)40-15-4-5-16-54-27-8-6-7-24-32(27)37(53)47(36(24)52)26-13-14-28(48)43-35(26)51/h6-12,25-26H,4-5,13-18H2,1-3H3,(H,40,50)(H,41,49)(H,43,48,51)/t25-,26?/m0/s1

Standard InChI Key:  DZBLWYQPZXUQGG-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: 785.28

Molecular Weight (Monoisotopic): 784.2194

AlogP: 3.68

#Rotatable Bonds: 12

Polar Surface Area: 194.05

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.54

CX Basic pKa: 4.31

CX LogP: 2.63

CX LogD: 2.63

Aromatic Rings: 4

Heavy Atoms: 55

QED Weighted: 0.14

Np Likeness Score: -0.92

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