ID: ALA5277896

Max Phase: Preclinical

Molecular Formula: C27H26O3

Molecular Weight: 398.50

Representations

Canonical SMILES:  O=C(O)c1ccc(-c2ccc3cc(O)c(C45CC6CC(CC(C6)C4)C5)cc3c2)cc1

Standard InChI:  InChI=1S/C27H26O3/c28-25-12-22-6-5-21(19-1-3-20(4-2-19)26(29)30)10-23(22)11-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,28H,7-9,13-15H2,(H,29,30)

Standard InChI Key:  VCQGNUWOMLYNNG-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: 398.50

Molecular Weight (Monoisotopic): 398.1882

AlogP: 6.38

#Rotatable Bonds: 3

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.07

CX Basic pKa:

CX LogP: 6.31

CX LogD: 3.19

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.54

Np Likeness Score: 0.31

References

1. Willems S, Zaienne D, Merk D..  (2021)  Targeting Nuclear Receptors in Neurodegeneration and Neuroinflammation.,  64  (14.0): [PMID:34251209] [10.1021/acs.jmedchem.1c00186]

2. Liang C, Qiao G, Liu Y, Tian L, Hui N, Li J, Ma Y, Li H, Zhao Q, Cao W, Liu H, Ren X..  (2021)  Overview of all-trans-retinoic acid (ATRA) and its analogues: Structures, activities, and mechanisms in acute promyelocytic leukaemia.,  220  [PMID:33895500] [10.1016/j.ejmech.2021.113451]

Source

Source(1):

• Scientific Literature