ID: ALA4873042

Max Phase: Preclinical

Molecular Formula: C20H23N5O2S

Molecular Weight: 397.50

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CCCn1ccc2cc(-c3nc(S(C)(=O)=O)nc4[nH]ccc34)ccc21

Standard InChI:  InChI=1S/C20H23N5O2S/c1-24(2)10-4-11-25-12-8-14-13-15(5-6-17(14)25)18-16-7-9-21-19(16)23-20(22-18)28(3,26)27/h5-9,12-13H,4,10-11H2,1-3H3,(H,21,22,23)

Standard InChI Key:  PNAZPTARVAORJD-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: 397.50

Molecular Weight (Monoisotopic): 397.1572

AlogP: 2.93

#Rotatable Bonds: 6

Polar Surface Area: 83.88

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.58

CX Basic pKa: 9.65

CX LogP: 2.47

CX LogD: 0.23

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.51

Np Likeness Score: -1.32

References

1. Lu T, Lu H, Duan Z, Wang J, Han J, Xiao S, Chen H, Jiang H, Chen Y, Yang F, Li Q, Chen D, Lin J, Li B, Jiang H, Chen K, Lu W, Lin H, Luo C..  (2021)  Discovery of High-Affinity Inhibitors of the BPTF Bromodomain.,  64  (16.0): [PMID:34375106] [10.1021/acs.jmedchem.1c00721]

Source

Source(1):

• Scientific Literature