ID: ALA4064364

Max Phase: Preclinical

Molecular Formula: C16H16O3

Molecular Weight: 256.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1c(C)c2cc3c(C)coc3cc2oc1=O

Standard InChI:  InChI=1S/C16H16O3/c1-4-5-11-10(3)13-6-12-9(2)8-18-14(12)7-15(13)19-16(11)17/h6-8H,4-5H2,1-3H3

Standard InChI Key:  WYJIAHORHOZJHY-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 256.30

Molecular Weight (Monoisotopic): 256.1099

AlogP: 4.11

#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: 4.04

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.65

Np Likeness Score: 0.06

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