4'-[3-(2,4-Diamino-6-ethyl-pyrimidin-5-yl)-1-methyl-prop-2-ynyl]-3'-methoxy-biphenyl-4-carboxylic Acid Methyl Ester

ID: ALA3234318

Chembl Id: CHEMBL3234318

PubChem CID: 86578162

Max Phase: Preclinical

Molecular Formula: C25H26N4O3

Molecular Weight: 430.51

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H26N4O3/c1-5-21-20(23(26)29-25(27)28-21)12-6-15(2)19-13-11-18(14-22(19)31-3)16-7-9-17(10-8-16)24(30)32-4/h7-11,13-15H,5H2,1-4H3,(H4,26,27,28,29)

Standard InChI Key:  NAQVHWHJQHENSF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3234318

   Methyl 4-[4-[3-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-1-methyl-prop-2-ynyl]-3-methoxy-phenyl]benzoate

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: 430.51

Molecular Weight (Monoisotopic): 430.2005

AlogP: 3.82

#Rotatable Bonds: 5

Polar Surface Area: 113.35

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.12

CX LogP: 4.84

CX LogD: 4.66

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -0.37

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