3-amino-6-(2-chloro-4-((4-morpholinopiperidin-1-yl)methyl)phenyl)-N-(4-hydroxybicyclo[2.2.2]octan-1-yl)pyrazine-2-carboxamide

ID: ALA5193039

Chembl Id: CHEMBL5193039

PubChem CID: 168287393

Max Phase: Preclinical

Molecular Formula: C29H39ClN6O3

Molecular Weight: 555.12

Names and Identifiers

Canonical SMILES:  Nc1ncc(-c2ccc(CN3CCC(N4CCOCC4)CC3)cc2Cl)nc1C(=O)NC12CCC(O)(CC1)CC2

Standard InChI:  InChI=1S/C29H39ClN6O3/c30-23-17-20(19-35-11-3-21(4-12-35)36-13-15-39-16-14-36)1-2-22(23)24-18-32-26(31)25(33-24)27(37)34-28-5-8-29(38,9-6-28)10-7-28/h1-2,17-18,21,38H,3-16,19H2,(H2,31,32)(H,34,37)

Standard InChI Key:  RIGIHWPKCOSNDD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5193039

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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: 555.12

Molecular Weight (Monoisotopic): 554.2772

AlogP: 3.24

#Rotatable Bonds: 6

Polar Surface Area: 116.84

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.17

CX LogP: 2.47

CX LogD: 1.62

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.50

Np Likeness Score: -1.01

References

1. Ullrich T, Arista L, Weiler S, Teixeira-Fouchard S, Broennimann V, Stiefl N, Head V, Kramer I, Guth S..  (2022)  Discovery of a novel 2-aminopyrazine-3-carboxamide as a potent and selective inhibitor of Activin Receptor-Like Kinase-2 (ALK2) for the treatment of fibrodysplasia ossificans progressiva.,  64  [PMID:35276359] [10.1016/j.bmcl.2022.128667]

Source

Source(1):

• Scientific Literature