(R)-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-morpholinopropanamide

ID: ALA5080834

PubChem CID: 156494946

Max Phase: Preclinical

Molecular Formula: C25H32N6O2

Molecular Weight: 448.57

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)[C@@H](C)N1CCOCC1

Standard InChI:  InChI=1S/C25H32N6O2/c1-14-9-18-19(11-21(14)30(4)24(32)15(2)31-5-7-33-8-6-31)27-23(26-18)22-17-10-16-12-25(16,3)13-20(17)28-29-22/h9,11,15-16H,5-8,10,12-13H2,1-4H3,(H,26,27)(H,28,29)/t15-,16-,25-/m1/s1

Standard InChI Key:  DVXKDRBZBOJVGG-WHEFHEQHSA-N

Molfile:  

 
     RDKit          2D

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   14.3174   -2.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1574   -2.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8753   -0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5715   -1.5728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3544   -2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4015   -3.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9609   -3.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6221   -4.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6007   -4.9568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4951   -4.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4429   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 34  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA5080834

   ---

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: 448.57

Molecular Weight (Monoisotopic): 448.2587

AlogP: 3.07

#Rotatable Bonds: 4

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: 10.44

CX Basic pKa: 5.51

CX LogP: 3.01

CX LogD: 3.01

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.64

Np Likeness Score: -0.99

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