ID: ALA4099822

Max Phase: Preclinical

Molecular Formula: C17H18O3

Molecular Weight: 270.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O

Standard InChI:  InChI=1S/C17H18O3/c1-5-6-12-10(3)14-7-13-9(2)11(4)19-15(13)8-16(14)20-17(12)18/h7-8H,5-6H2,1-4H3

Standard InChI Key:  ADGUVFJYVNRVPX-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: 4.42

#Rotatable Bonds: 2

Polar Surface Area: 43.35

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: 4.24

CX LogD: 4.24

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.65

Np Likeness Score: -0.17

References

1. Buchman CD, Hurley TD..  (2017)  Inhibition of the Aldehyde Dehydrogenase 1/2 Family by Psoralen and Coumarin Derivatives.,  60  (6): [PMID:28219011] [10.1021/acs.jmedchem.6b01825]

2. Li B, Yang K, Liang D, Jiang C, Ma Z..  (2021)  Discovery and development of selective aldehyde dehydrogenase 1A1 (ALDH1A1) inhibitors.,  209  [PMID:33328099] [10.1016/j.ejmech.2020.112940]

Source

Source(1):

• Scientific Literature