(R)-N-(7-fluoro-2-((4aS,5aR)-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazol-3-yl)-1H-benzo[d]imidazol-5-yl)-N-methyl-2-(3-oxomorpholino)propanamide

ID: ALA5083169

PubChem CID: 156494905

Max Phase: Preclinical

Molecular Formula: C24H27FN6O3

Molecular Weight: 466.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](C(=O)N(C)c1cc(F)c2[nH]c(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)nc2c1)N1CCOCC1=O

Standard InChI:  InChI=1S/C24H27FN6O3/c1-12(31-4-5-34-11-19(31)32)23(33)30(3)14-7-16(25)21-17(8-14)26-22(27-21)20-15-6-13-9-24(13,2)10-18(15)28-29-20/h7-8,12-13H,4-6,9-11H2,1-3H3,(H,26,27)(H,28,29)/t12-,13-,24-/m1/s1

Standard InChI Key:  MWXHTQHHPZLBPI-IPKGXFCISA-N

Molfile:  

 
     RDKit          2D

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   27.9909  -10.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   31.5488   -8.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.2483  -10.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.2742  -12.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   38.1686  -11.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1164   -8.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 31  1  6
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M  END

Alternative Forms

1. Parent:

   

   ALA5083169

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 466.52

Molecular Weight (Monoisotopic): 466.2129

AlogP: 2.43

#Rotatable Bonds: 4

Polar Surface Area: 107.21

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.57

CX Basic pKa: 4.09

CX LogP: 1.74

CX LogD: 1.72

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.61

Np Likeness Score: -0.75

References

1. Abdel-Magid AF..  (2021)  Dual Inhibition of IL-2-Inducible T-Cell Kinase (ITK) and Tropomyosin Receptor Kinase A (TRKA) as Potential Treatment for Atopic Dermatitis and Other Inflammatory and Autoimmune Diseases.,  12  (12.0): [PMID:34917248] [10.1021/acsmedchemlett.1c00619]

Source

Source(1):

• Scientific Literature