(3R)-3-methyl-4-(8-(1-methyl-1H-pyrazol-5-yl)-3-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-6-yl)morpholine

ID: ALA5178144

Chembl Id: CHEMBL5178144

PubChem CID: 155454707

Max Phase: Preclinical

Molecular Formula: C18H20N8O

Molecular Weight: 364.41

Names and Identifiers

Canonical SMILES:  C[C@@H]1COCCN1c1cc(-c2ccnn2C)c2ncc(-c3ccn[nH]3)n2n1

Standard InChI:  InChI=1S/C18H20N8O/c1-12-11-27-8-7-25(12)17-9-13(15-4-6-21-24(15)2)18-19-10-16(26(18)23-17)14-3-5-20-22-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,20,22)/t12-/m1/s1

Standard InChI Key:  NHPCBYZJPFVBOT-GFCCVEGCSA-N

Alternative Forms

1. Parent:

   

   ALA5178144

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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

Calculated Properties

Molecular Weight: 364.41

Molecular Weight (Monoisotopic): 364.1760

AlogP: 1.74

#Rotatable Bonds: 3

Polar Surface Area: 89.16

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.93

CX Basic pKa: 3.28

CX LogP: 1.34

CX LogD: 1.34

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: -1.89

References

1. Cheng B, Pan W, Xing Y, Xiao Y, Chen J, Xu Z..  (2022)  Recent advances in DDR (DNA damage response) inhibitors for cancer therapy.,  230  [PMID:35051747] [10.1016/j.ejmech.2022.114109]

Source

Source(1):

• Scientific Literature