ID: ALA2420343

Max Phase: Preclinical

Molecular Formula: C34H29N3O4

Molecular Weight: 543.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccccc1)n1c(=O)ccn(CCCNC(=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)c1=O

Standard InChI:  InChI=1S/C34H29N3O4/c38-30-22-25-36(33(41)37(30)31(39)26-14-5-1-6-15-26)24-13-23-35-32(40)34(27-16-7-2-8-17-27,28-18-9-3-10-19-28)29-20-11-4-12-21-29/h1-12,14-22,25H,13,23-24H2,(H,35,40)

Standard InChI Key:  JSCGZZYILFCDGZ-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: 543.62

Molecular Weight (Monoisotopic): 543.2158

AlogP: 4.24

#Rotatable Bonds: 9

Polar Surface Area: 90.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.49

CX LogD: 5.49

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: -0.66

References

1. Hampton SE, Schipani A, Bosch-Navarrete C, Recio E, Kaiser M, Kahnberg P, González-Pacanowska D, Johansson NG, Gilbert IH..  (2013)  Investigation of acyclic uridine amide and 5'-amido nucleoside analogues as potential inhibitors of the Plasmodium falciparum dUTPase.,  21  (18): [PMID:23916149] [10.1016/j.bmc.2013.07.004]

Source

Source(1):

• Scientific Literature