ID: ALA5285969

Max Phase: Preclinical

Molecular Formula: C12H19N3O

Molecular Weight: 221.30

Representations

Canonical SMILES:  Cn1cccc(NCC2CCNCC2)c1=O

Standard InChI:  InChI=1S/C12H19N3O/c1-15-8-2-3-11(12(15)16)14-9-10-4-6-13-7-5-10/h2-3,8,10,13-14H,4-7,9H2,1H3

Standard InChI Key:  CMODTPUUQNUXAG-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: 221.30

Molecular Weight (Monoisotopic): 221.1528

AlogP: 0.80

#Rotatable Bonds: 3

Polar Surface Area: 46.06

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.35

CX LogP: -0.11

CX LogD: -2.88

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.79

Np Likeness Score: -0.85

References

1. Davison G, Martin MP, Turberville S, Dormen S, Heath R, Heptinstall AB, Lawson M, Miller DC, Ng YM, Sanderson JN, Hope I, Wood DJ, Cano C, Endicott JA, Hardcastle IR, Noble MEM, Waring MJ..  (2022)  Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.,  65  (22.0): [PMID:36367089] [10.1021/acs.jmedchem.2c01357]

Source

Source(1):

• Scientific Literature