ID: ALA5196966

Max Phase: Preclinical

Molecular Formula: C13H19BrClN3O

Molecular Weight: 312.21

Representations

Canonical SMILES:  CCCCNC(CO)c1cc(Br)c(N)c(C#N)c1.Cl

Standard InChI:  InChI=1S/C13H18BrN3O.ClH/c1-2-3-4-17-12(8-18)9-5-10(7-15)13(16)11(14)6-9;/h5-6,12,17-18H,2-4,8,16H2,1H3;1H

Standard InChI Key:  WJWBUPBBSKHOKJ-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: 312.21

Molecular Weight (Monoisotopic): 311.0633

AlogP: 2.33

#Rotatable Bonds: 6

Polar Surface Area: 82.07

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.92

CX LogP: 2.02

CX LogD: 0.49

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.56

Np Likeness Score: -0.55

References

1. Xing G, Li D, Woo AY, Zhi Z, Ji L, Xing R, Lv H, He B, An H, Zhao H, Lin B, Pan L, Cheng M..  (2022)  Discovery of a Highly Selective β₂-Adrenoceptor Agonist with a 2-Amino-2-phenylethanol Scaffold as an Oral Antiasthmatic Agent.,  65  (7.0): [PMID:35360904] [10.1021/acs.jmedchem.1c02006]

Source

Source(1):

• Scientific Literature