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

ID: ALA5087453

PubChem CID: 156494869

Max Phase: Preclinical

Molecular Formula: C25H30F2N6O2

Molecular Weight: 484.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc2[nH]c(-c3n[nH]c4c3C[C@@H]3C(F)(F)[C@]3(C)C4)nc2cc1N(C)C(=O)[C@H](C)N1CCOCC1

Standard InChI:  InChI=1S/C25H30F2N6O2/c1-13-9-16-17(11-19(13)32(4)23(34)14(2)33-5-7-35-8-6-33)29-22(28-16)21-15-10-20-24(3,25(20,26)27)12-18(15)30-31-21/h9,11,14,20H,5-8,10,12H2,1-4H3,(H,28,29)(H,30,31)/t14-,20-,24+/m0/s1

Standard InChI Key:  PWTZWYZDFORBCV-OSZRXVRWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5087453

   ---

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: 484.55

Molecular Weight (Monoisotopic): 484.2398

AlogP: 3.31

#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: 3.08

CX LogD: 3.07

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.59

Np Likeness Score: -1.12

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