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

ID: ALA3234319

Chembl Id: CHEMBL3234319

PubChem CID: 86578197

Max Phase: Preclinical

Molecular Formula: C25H29N5O

Molecular Weight: 415.54

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H29N5O/c1-6-22-21(24(26)29-25(27)28-22)13-7-16(2)20-14-10-18(15-23(20)31-5)17-8-11-19(12-9-17)30(3)4/h8-12,14-16H,6H2,1-5H3,(H4,26,27,28,29)

Standard InChI Key:  KZVYHRHYCJDLKQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3234319

   5-[3-[4-(4-Dimethylaminophenyl)-2-methoxy-phenyl]but-1-ynyl]-6-ethyl-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: 415.54

Molecular Weight (Monoisotopic): 415.2372

AlogP: 4.10

#Rotatable Bonds: 5

Polar Surface Area: 90.29

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: 4.95

CX LogD: 4.76

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.61

Np Likeness Score: -0.58

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