ID: ALA4227569

Max Phase: Preclinical

Molecular Formula: C45H49N11O7

Molecular Weight: 855.96

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12

Standard InChI:  InChI=1S/C45H49N11O7/c1-5-55-34(22-30(53-55)25-14-15-25)49-40-38-27-21-33(62-4)28(36-23(2)54-63-24(36)3)20-31(27)48-39(38)51-41(52-40)43(59)47-19-10-8-6-7-9-18-46-29-13-11-12-26-37(29)45(61)56(44(26)60)32-16-17-35(57)50-42(32)58/h11-13,20-22,25,32,46H,5-10,14-19H2,1-4H3,(H,47,59)(H,50,57,58)(H2,48,49,51,52)

Standard InChI Key:  NQUBBBPLONXGFF-UHFFFAOYSA-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: 855.96

Molecular Weight (Monoisotopic): 855.3816

AlogP: 6.42

#Rotatable Bonds: 17

Polar Surface Area: 231.36

Molecular Species: NEUTRAL

HBA: 14

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.36

CX Basic pKa: 4.45

CX LogP: 4.80

CX LogD: 4.80

Aromatic Rings: 6

Heavy Atoms: 63

QED Weighted: 0.05

Np Likeness Score: -0.84

References

1. Zhou B, Hu J, Xu F, Chen Z, Bai L, Fernandez-Salas E, Lin M, Liu L, Yang CY, Zhao Y, McEachern D, Przybranowski S, Wen B, Sun D, Wang S..  (2018)  Discovery of a Small-Molecule Degrader of Bromodomain and Extra-Terminal (BET) Proteins with Picomolar Cellular Potencies and Capable of Achieving Tumor Regression.,  61  (2): [PMID:28339196] [10.1021/acs.jmedchem.6b01816]

Source

Source(1):

• Scientific Literature