3-[4-[3-(1-adamantyl)-4-hydroxy-phenyl]phenyl]prop-2-enoic acid

ID: ALA5191222

Chembl Id: CHEMBL5191222

PubChem CID: 74332314

Max Phase: Preclinical

Molecular Formula: C25H26O3

Molecular Weight: 374.48

Names and Identifiers

Canonical SMILES:  O=C(O)C=Cc1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1

Standard InChI:  InChI=1S/C25H26O3/c26-23-7-6-21(20-4-1-16(2-5-20)3-8-24(27)28)12-22(23)25-13-17-9-18(14-25)11-19(10-17)15-25/h1-8,12,17-19,26H,9-11,13-15H2,(H,27,28)

Standard InChI Key:  QAWBIEIZDDIEMW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5191222

   ST1926; ST 1926; ST-1926

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

Calculated Properties

Molecular Weight: 374.48

Molecular Weight (Monoisotopic): 374.1882

AlogP: 5.62

#Rotatable Bonds: 4

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: 4.46

CX Basic pKa: ┄

CX LogP: 5.83

CX LogD: 2.99

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: 0.45

References

1. Dallavalle S, Musso L, Cincinelli R, Darwiche N, Gervasoni S, Vistoli G, Guglielmi MB, La Porta I, Pizzulo M, Modica E, Prosperi F, Signorino G, Colelli F, Cardile F, Fucci A, D'Andrea EL, Riccio A, Pisano C..  (2022)  Antitumor activity of novel POLA1-HDAC11 dual inhibitors.,  228  [PMID:34772529] [10.1016/j.ejmech.2021.113971]

Source

Source(1):

• Scientific Literature