ID: ALA5204703

Max Phase: Preclinical

Molecular Formula: C14H9Cl2FN2O

Molecular Weight: 311.14

Representations

Canonical SMILES:  O=C1NC(c2c(F)cccc2Cl)Nc2cccc(Cl)c21

Standard InChI:  InChI=1S/C14H9Cl2FN2O/c15-7-3-1-5-9(17)11(7)13-18-10-6-2-4-8(16)12(10)14(20)19-13/h1-6,13,18H,(H,19,20)

Standard InChI Key:  LRNRPLFSBRYMGJ-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: 311.14

Molecular Weight (Monoisotopic): 310.0076

AlogP: 3.99

#Rotatable Bonds: 1

Polar Surface Area: 41.13

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.01

CX Basic pKa:

CX LogP: 4.40

CX LogD: 4.40

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.84

Np Likeness Score: -1.01

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