ID: ALA4295190

Max Phase: Preclinical

Molecular Formula: C18H11Cl2N3O

Molecular Weight: 356.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1c(N)[nH]c(-c2cccc(Cl)c2)c1C(=O)c1ccccc1Cl

Standard InChI:  InChI=1S/C18H11Cl2N3O/c19-11-5-3-4-10(8-11)16-15(13(9-21)18(22)23-16)17(24)12-6-1-2-7-14(12)20/h1-8,23H,22H2

Standard InChI Key:  POQIBDNHSYFRRZ-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: 356.21

Molecular Weight (Monoisotopic): 355.0279

AlogP: 4.67

#Rotatable Bonds: 3

Polar Surface Area: 82.67

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.77

CX Basic pKa: 0.43

CX LogP: 4.40

CX LogD: 4.40

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: -1.16

References

1. Doebelin C, Patouret R, Garcia-Ordonez RD, Chang MR, Dharmarajan V, Novick S, Ciesla A, Campbell S, Solt LA, Griffin PR, Kamenecka TM..  (2018)  Identification of potent RORβ modulators: Scaffold variation.,  28  (19): [PMID:30143422] [10.1016/j.bmcl.2018.08.017]

Source

Source(1):

• Scientific Literature