ID: ALA133305

Max Phase: Preclinical

Molecular Formula: C18H20O4

Molecular Weight: 300.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)CCCCCC1=C(C)C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C18H20O4/c1-12-13(8-4-3-5-11-16(19)22-2)18(21)15-10-7-6-9-14(15)17(12)20/h6-7,9-10H,3-5,8,11H2,1-2H3

Standard InChI Key:  AHJBLLMXMBGUNZ-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: 300.35

Molecular Weight (Monoisotopic): 300.1362

AlogP: 3.51

#Rotatable Bonds: 6

Polar Surface Area: 60.44

Molecular Species:

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.60

Np Likeness Score: 0.89

References

1. Davioud-Charvet E, Delarue S, Biot C, Schwöbel B, Boehme CC, Müssigbrodt A, Maes L, Sergheraert C, Grellier P, Schirmer RH, Becker K..  (2001)  A prodrug form of a Plasmodium falciparum glutathione reductase inhibitor conjugated with a 4-anilinoquinoline.,  44  (24): [PMID:11708927] [10.1021/jm010268g]

Source

Source(1):

• Scientific Literature