ID: ALA5205324

Max Phase: Preclinical

Molecular Formula: C19H30N8

Molecular Weight: 370.51

Representations

Canonical SMILES:  Nc1nc(N)nc(NCCCCCCN2CCN(c3ccccc3)CC2)n1

Standard InChI:  InChI=1S/C19H30N8/c20-17-23-18(21)25-19(24-17)22-10-6-1-2-7-11-26-12-14-27(15-13-26)16-8-4-3-5-9-16/h3-5,8-9H,1-2,6-7,10-15H2,(H5,20,21,22,23,24,25)

Standard InChI Key:  URACJDWODSYSKR-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: 370.51

Molecular Weight (Monoisotopic): 370.2593

AlogP: 1.83

#Rotatable Bonds: 9

Polar Surface Area: 109.22

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.46

CX LogP: 2.93

CX LogD: 0.04

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: -1.43

References

1. Kułaga D, Drabczyk AK, Satała G, Latacz G, Rózga K, Plażuk D, Jaśkowska J..  (2022)  Design and synthesis of new potent 5-HT₇ receptor ligands as a candidate for the treatment of central nervous system diseases.,  227  [PMID:34710746] [10.1016/j.ejmech.2021.113931]

Source

Source(1):

• Scientific Literature