(S)-N-(6-ethyl-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: ALA5082562

PubChem CID: 156494843

Max Phase: Preclinical

Molecular Formula: C26H34N6O2

Molecular Weight: 462.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1cc2[nH]c(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)nc2cc1N(C)C(=O)[C@H](C)N1CCOCC1

Standard InChI:  InChI=1S/C26H34N6O2/c1-5-16-10-19-20(12-22(16)31(4)25(33)15(2)32-6-8-34-9-7-32)28-24(27-19)23-18-11-17-13-26(17,3)14-21(18)29-30-23/h10,12,15,17H,5-9,11,13-14H2,1-4H3,(H,27,28)(H,29,30)/t15-,17+,26+/m0/s1

Standard InChI Key:  LQWZPLSKUZGYJN-IRRNSTBUSA-N

Molfile:  

 
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   14.4659   -9.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7493  -12.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 34  1  1
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M  END

Alternative Forms

1. Parent:

   

   ALA5082562

   ---

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: 462.60

Molecular Weight (Monoisotopic): 462.2743

AlogP: 3.32

#Rotatable Bonds: 5

Polar Surface Area: 90.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.41

CX Basic pKa: 5.50

CX LogP: 3.46

CX LogD: 3.45

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.61

Np Likeness Score: -0.82

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