(S)-N-(7-hydroxy-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-morpholinopropanamide

ID: ALA5079033

PubChem CID: 156494987

Max Phase: Preclinical

Molecular Formula: C24H30N6O3

Molecular Weight: 450.54

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H30N6O3/c1-13(30-4-6-33-7-5-30)23(32)29(3)15-9-17-21(19(31)10-15)26-22(25-17)20-16-8-14-11-24(14,2)12-18(16)27-28-20/h9-10,13-14,31H,4-8,11-12H2,1-3H3,(H,25,26)(H,27,28)/t13-,14+,24+/m0/s1

Standard InChI Key:  JQIBOKWDFMIEJM-NYOFJVTHSA-N

Molfile:  

 
     RDKit          2D

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   24.2097  -18.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1825  -18.3011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 33  1  1
 14 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5079033

   ---

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: 450.54

Molecular Weight (Monoisotopic): 450.2379

AlogP: 2.47

#Rotatable Bonds: 4

Polar Surface Area: 110.37

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.29

CX Basic pKa: 5.44

CX LogP: 2.20

CX LogD: 2.14

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.56

Np Likeness Score: -0.70

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