4-(1-((3,5-Dimethylisoxazol-4-yl)methyl)-1H-indol-3-yl)pyrimidin-2-amine

ID: ALA3133770

Chembl Id: CHEMBL3133770

PubChem CID: 76325752

Max Phase: Preclinical

Molecular Formula: C18H17N5O

Molecular Weight: 319.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1noc(C)c1Cn1cc(-c2ccnc(N)n2)c2ccccc21

Standard InChI:  InChI=1S/C18H17N5O/c1-11-14(12(2)24-22-11)9-23-10-15(13-5-3-4-6-17(13)23)16-7-8-20-18(19)21-16/h3-8,10H,9H2,1-2H3,(H2,19,20,21)

Standard InChI Key:  ATIKHYAKUJZJSS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3133770

   4-[1-[(3,5-Dimethylisoxazol-4-yl)methyl]indol-3-yl]pyrimidin-2-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 319.37

Molecular Weight (Monoisotopic): 319.1433

AlogP: 3.33

#Rotatable Bonds: 3

Polar Surface Area: 82.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.74

CX LogP: 2.68

CX LogD: 2.67

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -1.59

References

1. Bharate SB, Yadav RR, Khan SI, Tekwani BL, Jacob MR, Khan IA, Vishwakarma RA.  (2013)  Meridianin G and its analogs as antimalarial agents,  4  (6): [10.1039/C3MD00097D]

2. Yadav RR, Khan SI, Singh S, Khan IA, Vishwakarma RA, Bharate SB..  (2015)  Synthesis, antimalarial and antitubercular activities of meridianin derivatives.,  98  [PMID:26005918] [10.1016/j.ejmech.2015.05.020]

3. Yadav RR, Sharma S, Joshi P, Wani A, Vishwakarma RA, Kumar A, Bharate SB..  (2015)  Meridianin derivatives as potent Dyrk1A inhibitors and neuroprotective agents.,  25  (15): [PMID:26048785] [10.1016/j.bmcl.2015.05.034]

Source

Source(1):

• Scientific Literature