ID: ALA4087315

Max Phase: Preclinical

Molecular Formula: C18H18N2O4S

Molecular Weight: 358.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(cc1NS(=O)(=O)c1ccccc1)cc(C)c(=O)n2C

Standard InChI:  InChI=1S/C18H18N2O4S/c1-12-9-13-10-15(17(24-3)11-16(13)20(2)18(12)21)19-25(22,23)14-7-5-4-6-8-14/h4-11,19H,1-3H3

Standard InChI Key:  YPOOJPDFTKZDEW-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: 358.42

Molecular Weight (Monoisotopic): 358.0987

AlogP: 2.66

#Rotatable Bonds: 4

Polar Surface Area: 77.40

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.07

CX Basic pKa:

CX LogP: 2.19

CX LogD: 1.78

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: -1.21

References

1. Igoe N, Bayle ED, Tallant C, Fedorov O, Meier JC, Savitsky P, Rogers C, Morias Y, Scholze S, Boyd H, Cunoosamy D, Andrews DM, Cheasty A, Brennan PE, Müller S, Knapp S, Fish PV..  (2017)  Design of a Chemical Probe for the Bromodomain and Plant Homeodomain Finger-Containing (BRPF) Family of Proteins.,  60  (16): [PMID:28714688] [10.1021/acs.jmedchem.7b00611]

Source

Source(1):

• Scientific Literature