ID: ALA378101

Max Phase: Preclinical

Molecular Formula: C28H29N3O3

Molecular Weight: 455.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1ccn(CCC(CO)CNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1

Standard InChI:  InChI=1S/C28H29N3O3/c32-21-22(16-18-31-19-17-26(33)30-27(31)34)20-29-28(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,17,19,22,29,32H,16,18,20-21H2,(H,30,33,34)

Standard InChI Key:  AROLDFLIRWDCKX-UHFFFAOYSA-N

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

Properties

Molecular Weight: 455.56

Molecular Weight (Monoisotopic): 455.2209

AlogP: 3.12

#Rotatable Bonds: 10

Polar Surface Area: 87.12

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.07

CX Basic pKa: 8.21

CX LogP: 3.61

CX LogD: 2.83

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: -0.18

References

1. Nguyen C, Ruda GF, Schipani A, Kasinathan G, Leal I, Musso-Buendia A, Kaiser M, Brun R, Ruiz-Pérez LM, Sahlberg BL, Johansson NG, Gonzalez-Pacanowska D, Gilbert IH..  (2006)  Acyclic nucleoside analogues as inhibitors of Plasmodium falciparum dUTPase.,  49  (14): [PMID:16821778] [10.1021/jm060126s]

2. Recio E, Musso-Buendía A, Vidal AE, Ruda GF, Kasinathan G, Nguyen C, Ruiz-Pérez LM, Gilbert IH, González-Pacanowska D..  (2011)  Site-directed mutagenesis provides insights into the selective binding of trityl derivatives to Plasmodium falciparum dUTPase.,  46  (8): [PMID:21600680] [10.1016/j.ejmech.2011.04.052]

Source

Source(1):

• Scientific Literature