6-Ethyl-5-[3-(6-phenyl-pyridin-3-yl)-but-1-ynyl]-pyrimidine-2,4-diamine

ID: ALA3234322

Chembl Id: CHEMBL3234322

PubChem CID: 86276188

Max Phase: Preclinical

Molecular Formula: C21H21N5

Molecular Weight: 343.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccccc2)nc1

Standard InChI:  InChI=1S/C21H21N5/c1-3-18-17(20(22)26-21(23)25-18)11-9-14(2)16-10-12-19(24-13-16)15-7-5-4-6-8-15/h4-8,10,12-14H,3H2,1-2H3,(H4,22,23,25,26)

Standard InChI Key:  JKSKINFMKRSXHC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3234322

   6-Ethyl-5-[3-(6-phenyl-3-pyridyl)but-1-ynyl]pyrimidine-2,4-diamine

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: 343.43

Molecular Weight (Monoisotopic): 343.1797

AlogP: 3.42

#Rotatable Bonds: 3

Polar Surface Area: 90.71

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.12

CX LogP: 4.17

CX LogD: 3.98

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -0.76

References

1. G-Dayanandan N, Paulsen JL, Viswanathan K, Keshipeddy S, Lombardo MN, Zhou W, Lamb KM, Sochia AE, Alverson JB, Priestley ND, Wright DL, Anderson AC..  (2014)  Propargyl-linked antifolates are dual inhibitors of Candida albicans and Candida glabrata.,  57  (6): [PMID:24568657] [10.1021/jm401916j]

Source

Source(1):

• Scientific Literature