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

ID: ALA5086824

PubChem CID: 156495003

Max Phase: Preclinical

Molecular Formula: C24H28N6O3

Molecular Weight: 448.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc2[nH]c(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)nc2cc1N(C)C(=O)CN1CCOCC1=O

Standard InChI:  InChI=1S/C24H28N6O3/c1-13-6-16-17(8-19(13)29(3)20(31)11-30-4-5-33-12-21(30)32)26-23(25-16)22-15-7-14-9-24(14,2)10-18(15)27-28-22/h6,8,14H,4-5,7,9-12H2,1-3H3,(H,25,26)(H,27,28)/t14-,24-/m1/s1

Standard InChI Key:  PUEGWEOKQAPJCD-JBEBIEQOSA-N

Molfile:  

 
     RDKit          2D

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    1.0414  -16.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3397  -14.9918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1689  -17.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3692  -18.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2737  -17.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546  -14.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 33  1  6
  6 34  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5086824

   ---

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: 448.53

Molecular Weight (Monoisotopic): 448.2223

AlogP: 2.21

#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: 10.44

CX Basic pKa: 4.18

CX LogP: 1.54

CX LogD: 1.54

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.64

Np Likeness Score: -1.00

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