ID: ALA4568500

Max Phase: Preclinical

Molecular Formula: C22H23Cl2N5

Molecular Weight: 428.37

Molecule Type: Unknown

Representations

Canonical SMILES:  NCCCc1nnc(Cc2ccc(Cl)c(Cl)c2)n1CCc1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C22H23Cl2N5/c23-18-8-7-15(12-19(18)24)13-22-28-27-21(6-3-10-25)29(22)11-9-16-14-26-20-5-2-1-4-17(16)20/h1-2,4-5,7-8,12,14,26H,3,6,9-11,13,25H2

Standard InChI Key:  XAWJCLYFTRMKHD-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: 428.37

Molecular Weight (Monoisotopic): 427.1331

AlogP: 4.79

#Rotatable Bonds: 8

Polar Surface Area: 72.52

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.04

CX LogP: 4.12

CX LogD: 1.62

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.42

Np Likeness Score: -1.01

References

1. Daryaei I, Sandoval K, Witt K, Kontoyianni M, Michael Crider A..  (2018)  Discovery of a 3,4,5-trisubstituted-1,2,4-triazole agonist with high affinity and selectivity at the somatostatin subtype-4 (sst₄) receptor.,  9  (12): [PMID:30746066] [10.1039/C8MD00388B]

Source

Source(1):

• Scientific Literature