ID: ALA5184333

Max Phase: Preclinical

Molecular Formula: C14H8ClNO3

Molecular Weight: 273.68

Representations

Canonical SMILES:  O=C(O)c1cccc2c(=O)c3c(Cl)cccc3[nH]c12

Standard InChI:  InChI=1S/C14H8ClNO3/c15-9-5-2-6-10-11(9)13(17)7-3-1-4-8(14(18)19)12(7)16-10/h1-6H,(H,16,17)(H,18,19)

Standard InChI Key:  BMGULOBUFVMMEN-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 273.68

Molecular Weight (Monoisotopic): 273.0193

AlogP: 3.03

#Rotatable Bonds: 1

Polar Surface Area: 70.16

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.61

CX Basic pKa:

CX LogP: 4.46

CX LogD: 1.12

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: -0.11

References

1. Shishodia S, Nuñez R, Strohmier BP, Bursch KL, Goetz CJ, Olp MD, Jensen DR, Fenske TG, Ordonez-Rubiano SC, Blau ME, Roach MK, Peterson FC, Volkman BF, Dykhuizen EC, Smith BC..  (2022)  Selective and Cell-Active PBRM1 Bromodomain Inhibitors Discovered through NMR Fragment Screening.,  65  (20.0): [PMID:36227159] [10.1021/acs.jmedchem.2c00864]

Source

Source(1):

• Scientific Literature