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

ID: ALA3234324

Chembl Id: CHEMBL3234324

PubChem CID: 73386686

Max Phase: Preclinical

Molecular Formula: C20H20N6

Molecular Weight: 344.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1nc(N)nc(N)c1C#CC(C)c1cnc(-c2ccccc2)nc1

Standard InChI:  InChI=1S/C20H20N6/c1-3-17-16(18(21)26-20(22)25-17)10-9-13(2)15-11-23-19(24-12-15)14-7-5-4-6-8-14/h4-8,11-13H,3H2,1-2H3,(H4,21,22,25,26)

Standard InChI Key:  FCYRPFZYGSLEOV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3234324

   6-Ethyl-5-[3-(2-phenylpyrimidin-5-yl)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: 344.42

Molecular Weight (Monoisotopic): 344.1749

AlogP: 2.82

#Rotatable Bonds: 3

Polar Surface Area: 103.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.12

CX LogP: 3.74

CX LogD: 3.56

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -0.80

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