ID: ALA177088

Max Phase: Preclinical

Molecular Formula: C17H18O3

Molecular Weight: 270.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC1(CC)CCC2=C(O1)c1ccccc1C(=O)C2=O

Standard InChI:  InChI=1S/C17H18O3/c1-3-17(4-2)10-9-13-15(19)14(18)11-7-5-6-8-12(11)16(13)20-17/h5-8H,3-4,9-10H2,1-2H3

Standard InChI Key:  VJRLVVXPAGBENE-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: 270.33

Molecular Weight (Monoisotopic): 270.1256

AlogP: 3.53

#Rotatable Bonds: 2

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: 1.21

References

1. Schaffner-Sabba K, Schmidt-Ruppin KH, Wehrli W, Schuerch AR, Wasley JW..  (1984)  beta-Lapachone: synthesis of derivatives and activities in tumor models.,  27  (8): [PMID:6205152] [10.1021/jm00374a010]

Source

Source(1):

• Scientific Literature