ID: ALA4643002

Max Phase: Preclinical

Molecular Formula: C38H36N6O9S

Molecular Weight: 752.81

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(CCC(=O)NCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc13)C(=O)N2C

Standard InChI:  InChI=1S/C38H36N6O9S/c1-43-27-13-12-25(42-54(51,52)30-10-4-3-9-29(30)53-2)23-19-21(20-24(33(23)27)36(43)48)11-15-31(45)40-18-6-17-39-26-8-5-7-22-34(26)38(50)44(37(22)49)28-14-16-32(46)41-35(28)47/h3-5,7-10,12-13,19-20,28,39,42H,6,11,14-18H2,1-2H3,(H,40,45)(H,41,46,47)

Standard InChI Key:  SWZCXPIOYJHHJE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 752.81

Molecular Weight (Monoisotopic): 752.2264

AlogP: 3.19

#Rotatable Bonds: 13

Polar Surface Area: 200.39

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.86

CX Basic pKa: 2.25

CX LogP: 1.80

CX LogD: 1.29

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.12

Np Likeness Score: -0.83

References

1. Jiang F, Wei Q, Li H, Li H, Cui Y, Ma Y, Chen H, Cao P, Lu T, Chen Y..  (2020)  Discovery of novel small molecule induced selective degradation of the bromodomain and extra-terminal (BET) bromodomain protein BRD4 and BRD2 with cellular potencies.,  28  (1): [PMID:31767403] [10.1016/j.bmc.2019.115181]

Source

Source(1):

• Scientific Literature