ID: ALA4585973

Max Phase: Preclinical

Molecular Formula: C22H23N3O2

Molecular Weight: 361.45

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(CNc2ccccc2C(=N)N)ccc1OCc1ccccc1

Standard InChI:  InChI=1S/C22H23N3O2/c1-26-21-13-17(14-25-19-10-6-5-9-18(19)22(23)24)11-12-20(21)27-15-16-7-3-2-4-8-16/h2-13,25H,14-15H2,1H3,(H3,23,24)

Standard InChI Key:  HPCGMPHCPZBRIQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 361.45

Molecular Weight (Monoisotopic): 361.1790

AlogP: 4.17

#Rotatable Bonds: 8

Polar Surface Area: 80.36

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 11.68

CX LogP: 3.50

CX LogD: 1.09

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.42

Np Likeness Score: -0.62

References

1. Prchalová E, Hin N, Thomas AG, Veeravalli V, Ng J, Alt J, Rais R, Rojas C, Li Z, Hihara H, Aoki M, Yoshizawa K, Nishioka T, Suzuki S, Kopajtic T, Chatrath S, Liu Q, Dong X, Slusher BS, Tsukamoto T..  (2019)  Discovery of Benzamidine- and 1-Aminoisoquinoline-Based Human MAS-Related G-Protein-Coupled Receptor X1 (MRGPRX1) Agonists.,  62  (18): [PMID:31498617] [10.1021/acs.jmedchem.9b01003]

Source

Source(1):

• Scientific Literature