5-(3-Biphenyl-4-yl-but-1-ynyl)-6-ethyl-pyrimidine-2,4-diamine

ID: ALA3234321

Chembl Id: CHEMBL3234321

PubChem CID: 86578301

Max Phase: Preclinical

Molecular Formula: C22H22N4

Molecular Weight: 342.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C22H22N4/c1-3-20-19(21(23)26-22(24)25-20)14-9-15(2)16-10-12-18(13-11-16)17-7-5-4-6-8-17/h4-8,10-13,15H,3H2,1-2H3,(H4,23,24,25,26)

Standard InChI Key:  FVPBFFSSCFYKLN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3234321

   6-Ethyl-5-[3-(4-phenylphenyl)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: 342.45

Molecular Weight (Monoisotopic): 342.1844

AlogP: 4.03

#Rotatable Bonds: 3

Polar Surface Area: 77.82

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.12

CX LogP: 5.00

CX LogD: 4.82

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -0.47

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