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

ID: ALA5182811

Chembl Id: CHEMBL5182811

PubChem CID: 155683277

Max Phase: Preclinical

Molecular Formula: C20H21N7O

Molecular Weight: 375.44

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cc(N3CCOC[C@H]3C)nn3c(-c4ccn[nH]4)cnc23)cn1

Standard InChI:  InChI=1S/C20H21N7O/c1-13-3-4-15(10-21-13)16-9-19(26-7-8-28-12-14(26)2)25-27-18(11-22-20(16)27)17-5-6-23-24-17/h3-6,9-11,14H,7-8,12H2,1-2H3,(H,23,24)/t14-/m1/s1

Standard InChI Key:  YWVSGIUSNQSLIG-CQSZACIVSA-N

Alternative Forms

1. Parent:

   

   ALA5182811

   ---

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: 375.44

Molecular Weight (Monoisotopic): 375.1808

AlogP: 2.71

#Rotatable Bonds: 3

Polar Surface Area: 84.23

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.95

CX Basic pKa: 5.18

CX LogP: 1.91

CX LogD: 1.90

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: -1.62

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