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

ID: ALA3234317

Chembl Id: CHEMBL3234317

PubChem CID: 86578123

Max Phase: Preclinical

Molecular Formula: C24H25N5O3

Molecular Weight: 431.50

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H25N5O3/c1-4-20-19(22(25)29-23(26)28-20)11-5-14(2)18-12-8-16(13-21(18)31-3)15-6-9-17(10-7-15)32-24(27)30/h6-10,12-14H,4H2,1-3H3,(H2,27,30)(H4,25,26,28,29)

Standard InChI Key:  HGEMQSAIBDNSEV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3234317

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

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: 431.50

Molecular Weight (Monoisotopic): 431.1957

AlogP: 3.49

#Rotatable Bonds: 5

Polar Surface Area: 139.37

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.12

CX LogP: 4.11

CX LogD: 3.93

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.53

Np Likeness Score: -0.29

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