6-Ethyl-5-[3-(3-methoxy-4'-methyl-biphenyl-4-yl)-but-1-ynyl]-pyrimidine-2,4-diamine

ID: ALA3234119

Chembl Id: CHEMBL3234119

PubChem CID: 86578029

Max Phase: Preclinical

Molecular Formula: C24H26N4O

Molecular Weight: 386.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(C)cc2)cc1OC

Standard InChI:  InChI=1S/C24H26N4O/c1-5-21-20(23(25)28-24(26)27-21)12-8-16(3)19-13-11-18(14-22(19)29-4)17-9-6-15(2)7-10-17/h6-7,9-11,13-14,16H,5H2,1-4H3,(H4,25,26,27,28)

Standard InChI Key:  HJJQQSDJQRBMDD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3234119

   6-Ethyl-5-[3-[2-methoxy-4-(p-tolyl)phenyl]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: 386.50

Molecular Weight (Monoisotopic): 386.2107

AlogP: 4.34

#Rotatable Bonds: 4

Polar Surface Area: 87.05

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: 5.35

CX LogD: 5.17

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: -0.46

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