ID: ALA5272616

Max Phase: Preclinical

Molecular Formula: C21H25ClN4O

Molecular Weight: 384.91

Representations

Canonical SMILES:  CCCN(CCC)C(=O)Cc1c(-c2ccc(C)cc2)nc2ccc(Cl)nn12

Standard InChI:  InChI=1S/C21H25ClN4O/c1-4-12-25(13-5-2)20(27)14-17-21(16-8-6-15(3)7-9-16)23-19-11-10-18(22)24-26(17)19/h6-11H,4-5,12-14H2,1-3H3

Standard InChI Key:  QYXGEANURIDDCJ-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: 384.91

Molecular Weight (Monoisotopic): 384.1717

AlogP: 4.55

#Rotatable Bonds: 7

Polar Surface Area: 50.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.02

CX LogP: 4.98

CX LogD: 4.98

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: -1.76

References

1. Garrido A, Vera G, Delaye PO, Enguehard-Gueiffier C..  (2021)  Imidazo[1,2-b]pyridazine as privileged scaffold in medicinal chemistry: An extensive review.,  226  [PMID:34607244] [10.1016/j.ejmech.2021.113867]

Source

Source(1):

• Scientific Literature