ID: ALA5199662

Max Phase: Preclinical

Molecular Formula: C21H12F2O4

Molecular Weight: 366.32

Representations

Canonical SMILES:  Cc1cc(C=O)ccc1-c1c2cc(F)c(=O)cc-2oc2cc(O)c(F)cc12

Standard InChI:  InChI=1S/C21H12F2O4/c1-10-4-11(9-24)2-3-12(10)21-13-5-15(22)17(25)7-19(13)27-20-8-18(26)16(23)6-14(20)21/h2-9,25H,1H3

Standard InChI Key:  XSXNEFJVZFDGBV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 366.32

Molecular Weight (Monoisotopic): 366.0704

AlogP: 4.67

#Rotatable Bonds: 2

Polar Surface Area: 67.51

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.37

CX Basic pKa: 1.90

CX LogP: 3.92

CX LogD: 2.16

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.41

Np Likeness Score: 0.33

References

1. 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