ID: ALA4444009

Max Phase: Preclinical

Molecular Formula: C23H19F2N3O3S

Molecular Weight: 455.49

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1cc2c3c(c[nH]c(=O)c31)CN(c1ccc(F)cc1F)c1ccc(CS(C)(=O)=O)cc1-2

Standard InChI:  InChI=1S/C23H19F2N3O3S/c1-27-11-17-16-7-13(12-32(2,30)31)3-5-19(16)28(20-6-4-15(24)8-18(20)25)10-14-9-26-23(29)22(27)21(14)17/h3-9,11H,10,12H2,1-2H3,(H,26,29)

Standard InChI Key:  ATAIPKPFGSBXMK-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: 455.49

Molecular Weight (Monoisotopic): 455.1115

AlogP: 4.01

#Rotatable Bonds: 3

Polar Surface Area: 75.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.20

CX Basic pKa:

CX LogP: 2.28

CX LogD: 2.28

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: -0.89

References

1. Duan Y, Guan Y, Qin W, Zhai X, Yu B, Liu H..  (2018)  Targeting Brd4 for cancer therapy: inhibitors and degraders.,  9  (11): [PMID:30542529] [10.1039/C8MD00198G]

Source

Source(1):

• Scientific Literature