N-(4-chlorophenyl)-2-(3-methyl-1H-indazol-5-yl)-6-morpholino-imidazo[1,2-a]pyrazin-3-amine

ID: ALA5267793

Chembl Id: CHEMBL5267793

Max Phase: Preclinical

Molecular Formula: C24H22ClN7O

Molecular Weight: 459.94

Names and Identifiers

Canonical SMILES:  Cc1n[nH]c2ccc(-c3nc4cnc(N5CCOCC5)cn4c3Nc3ccc(Cl)cc3)cc12

Standard InChI:  InChI=1S/C24H22ClN7O/c1-15-19-12-16(2-7-20(19)30-29-15)23-24(27-18-5-3-17(25)4-6-18)32-14-22(26-13-21(32)28-23)31-8-10-33-11-9-31/h2-7,12-14,27H,8-11H2,1H3,(H,29,30)

Standard InChI Key:  ZXFYPHAGGULEIK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5267793

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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: 459.94

Molecular Weight (Monoisotopic): 459.1574

AlogP: 4.81

#Rotatable Bonds: 4

Polar Surface Area: 83.37

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.96

CX Basic pKa: 4.32

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -2.07

References

1. Dong R, Zhang C, Wang C, Zhou X, Li W, Zhang JY, Wang M, Xu Y, Sun LP..  (2021)  Design, synthesis and anticancer evaluation of 3-methyl-1H-indazole derivatives as novel selective bromodomain-containing protein 4 inhibitors.,  55  [PMID:34999525] [10.1016/j.bmc.2021.116592]

Source

Source(1):

• Scientific Literature