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

ID: ALA3234118

Chembl Id: CHEMBL3234118

PubChem CID: 86577948

Max Phase: Preclinical

Molecular Formula: C23H24N4O2

Molecular Weight: 388.47

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H24N4O2/c1-4-20-19(22(24)27-23(25)26-20)11-5-14(2)18-12-8-16(13-21(18)29-3)15-6-9-17(28)10-7-15/h6-10,12-14,28H,4H2,1-3H3,(H4,24,25,26,27)

Standard InChI Key:  YZAJHNYYMRQZLL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3234118

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

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: 388.47

Molecular Weight (Monoisotopic): 388.1899

AlogP: 3.74

#Rotatable Bonds: 4

Polar Surface Area: 107.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.86

CX Basic pKa: 7.12

CX LogP: 4.54

CX LogD: 4.35

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.59

Np Likeness Score: -0.14

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