ID: ALA5199820

Max Phase: Preclinical

Molecular Formula: C25H31N9

Molecular Weight: 457.59

Representations

Canonical SMILES:  Nc1nc(NCCc2c[nH]c3ccccc23)nc(NCCN2CCN(c3ccccc3)CC2)n1

Standard InChI:  InChI=1S/C25H31N9/c26-23-30-24(27-11-10-19-18-29-22-9-5-4-8-21(19)22)32-25(31-23)28-12-13-33-14-16-34(17-15-33)20-6-2-1-3-7-20/h1-9,18,29H,10-17H2,(H4,26,27,28,30,31,32)

Standard InChI Key:  URSQASKSKBUBLK-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: 457.59

Molecular Weight (Monoisotopic): 457.2702

AlogP: 2.82

#Rotatable Bonds: 9

Polar Surface Area: 111.02

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.83

CX LogP: 3.88

CX LogD: 2.37

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -1.23

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