ID: ALA4097011

Max Phase: Preclinical

Molecular Formula: C19H17N3O3S

Molecular Weight: 367.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1c(=O)c(C)cc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc21

Standard InChI:  InChI=1S/C19H17N3O3S/c1-3-22-18-9-6-16(11-15(18)10-13(2)19(22)23)21-26(24,25)17-7-4-14(12-20)5-8-17/h4-11,21H,3H2,1-2H3

Standard InChI Key:  XPXQVVIBBLAANE-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: 367.43

Molecular Weight (Monoisotopic): 367.0991

AlogP: 3.00

#Rotatable Bonds: 4

Polar Surface Area: 91.96

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.76

CX Basic pKa:

CX LogP: 2.56

CX LogD: 2.42

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: -1.76

References

1. Igoe N, Bayle ED, Fedorov O, Tallant C, Savitsky P, Rogers C, Owen DR, Deb G, Somervaille TC, Andrews DM, Jones N, Cheasty A, Ryder H, Brennan PE, Müller S, Knapp S, Fish PV..  (2017)  Design of a Biased Potent Small Molecule Inhibitor of the Bromodomain and PHD Finger-Containing (BRPF) Proteins Suitable for Cellular and in Vivo Studies.,  60  (2): [PMID:28068087] [10.1021/acs.jmedchem.6b01583]

Source

Source(1):

• Scientific Literature